From 4a1b991e8cbced86b22c13767d52bd2b2eb34e9c Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Sat, 6 Dec 2025 02:15:07 +0000 Subject: [PATCH 01/22] build(deps-dev): update tensorflow-cpu requirement Updates the requirements on [tensorflow-cpu](https://github.com/tensorflow/tensorflow) to permit the latest version. - [Release notes](https://github.com/tensorflow/tensorflow/releases) - [Changelog](https://github.com/tensorflow/tensorflow/blob/master/RELEASE.md) - [Commits](https://github.com/tensorflow/tensorflow/compare/v2.18.0...v2.20.0) --- updated-dependencies: - dependency-name: tensorflow-cpu dependency-version: 2.20.0 dependency-type: direct:development ... Signed-off-by: dependabot[bot] --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 073b32943b..4e55fdd96a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -162,7 +162,7 @@ dev = [ pin_tensorflow_cpu = [ # https://github.com/tensorflow/tensorflow/issues/75279 # macos x86 has been deprecated - "tensorflow-cpu~=2.18.0; platform_machine=='x86_64' and platform_system == 'Linux'", + "tensorflow-cpu>=2.18,<2.21; platform_machine=='x86_64' and platform_system == 'Linux'", "tensorflow~=2.18.0; (platform_machine!='x86_64' or platform_system != 'Linux') and (platform_machine!='x86_64' or platform_system != 'Darwin')", "tensorflow; platform_machine=='x86_64' and platform_system == 'Darwin'", ] From 59c0eb84e4e386d85e72ecf5ae695a08e29f403d Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 6 Dec 2025 18:36:43 +0800 Subject: [PATCH 02/22] import paddle before tensorflow --- .github/workflows/test_python.yml | 1 + source/tests/__init__.py | 6 ++++++ 2 files changed, 7 insertions(+) diff --git a/.github/workflows/test_python.yml b/.github/workflows/test_python.yml index b3354471aa..9a28ad4c4c 100644 --- a/.github/workflows/test_python.yml +++ b/.github/workflows/test_python.yml @@ -60,6 +60,7 @@ jobs: - run: pytest --cov=deepmd source/tests --splits 6 --group ${{ matrix.group }} --store-durations --clean-durations --durations-path=.test_durations --splitting-algorithm least_duration env: NUM_WORKERS: 0 + DP_CI_IMPORT_PADDLE_BEFORE_TF: 1 - name: Test TF2 eager mode run: pytest --cov=deepmd --cov-append source/tests/consistent/io/test_io.py source/jax2tf_tests env: diff --git a/source/tests/__init__.py b/source/tests/__init__.py index 6ceb116d85..e1b623ee0d 100644 --- a/source/tests/__init__.py +++ b/source/tests/__init__.py @@ -1 +1,7 @@ # SPDX-License-Identifier: LGPL-3.0-or-later + +import os + +if os.environ.get("DP_CI_IMPORT_PADDLE_BEFORE_TF", "0") == "1": + import paddle as _ # noqa: F401 + import tensorflow as _ # noqa: F401 From 7bc3b6eb944b5a72e2c24c48c8c12a03f5c1ac66 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 6 Dec 2025 19:03:12 +0800 Subject: [PATCH 03/22] skip tests if a backend is not built --- .github/workflows/test_cc.yml | 16 ++++++++++++++++ source/api_c/tests/CMakeLists.txt | 13 +++++++++++++ source/api_c/tests/test_deepdipole_hpp.cc | 3 +++ source/api_c/tests/test_deeppolar_hpp.cc | 6 ++++++ .../api_c/tests/test_deeppot_a_fparam_aparam.cc | 6 ++++++ .../test_deeppot_a_fparam_aparam_nframes.cc | 6 ++++++ source/api_c/tests/test_deeppot_a_hpp.cc | 6 ++++++ source/api_c/tests/test_deeppot_a_nframes_hpp.cc | 6 ++++++ .../test_deeppot_model_devi_fparam_aparam.cc | 3 +++ .../api_c/tests/test_deeppot_model_devi_hpp.cc | 6 ++++++ source/api_c/tests/test_deepspin_a.cc | 6 ++++++ source/api_c/tests/test_deepspin_a_hpp.cc | 6 ++++++ .../api_c/tests/test_deepspin_model_devi_hpp.cc | 3 +++ source/api_c/tests/test_dipolecharge.cc | 3 +++ source/api_c/tests/test_mixed_type.cc | 3 +++ source/api_c/tests/test_read_file_to_string.cc | 6 ++++++ source/api_cc/tests/CMakeLists.txt | 12 ++++++++++++ source/api_cc/tests/test_deepdipole.cc | 3 +++ source/api_cc/tests/test_deepdipole_pt.cc | 3 +++ source/api_cc/tests/test_deepmd_exception.cc | 15 +++++++++++++++ source/api_cc/tests/test_deeppolar.cc | 6 ++++++ source/api_cc/tests/test_deeppot_a.cc | 6 ++++++ .../api_cc/tests/test_deeppot_a_fparam_aparam.cc | 3 +++ .../test_deeppot_a_fparam_aparam_nframes.cc | 6 ++++++ .../tests/test_deeppot_a_fparam_aparam_pt.cc | 3 +++ source/api_cc/tests/test_deeppot_a_nframes.cc | 6 ++++++ source/api_cc/tests/test_deeppot_dpa_pt.cc | 6 ++++++ source/api_cc/tests/test_deeppot_dpa_pt_spin.cc | 6 ++++++ source/api_cc/tests/test_deeppot_jax.cc | 3 +++ source/api_cc/tests/test_deeppot_model_devi.cc | 6 ++++++ .../test_deeppot_model_devi_fparam_aparam.cc | 3 +++ source/api_cc/tests/test_deeppot_pd.cc | 6 ++++++ source/api_cc/tests/test_deeppot_pt.cc | 6 ++++++ source/api_cc/tests/test_deeppot_r.cc | 6 ++++++ source/api_cc/tests/test_deeppot_tf_spin.cc | 6 ++++++ source/api_cc/tests/test_deepspin_model_devi.cc | 3 +++ source/api_cc/tests/test_dipolecharge.cc | 3 +++ source/api_cc/tests/test_mixed_type.cc | 6 ++++++ source/api_cc/tests/test_read_file_to_string.cc | 3 +++ source/install/test_cc_local.sh | 12 +++++++----- 40 files changed, 231 insertions(+), 5 deletions(-) diff --git a/.github/workflows/test_cc.yml b/.github/workflows/test_cc.yml index 6d75507614..c2ab2be1d9 100644 --- a/.github/workflows/test_cc.yml +++ b/.github/workflows/test_cc.yml @@ -18,6 +18,13 @@ jobs: strategy: matrix: check_memleak: [true, false] + include: + - enable_tensorflow: true + enable_pytorch: true + enable_paddle: false + - enable_tensorflow: false + enable_pytorch: false + enable_paddle: true steps: - uses: actions/checkout@v6 - uses: actions/setup-python@v6 @@ -46,6 +53,9 @@ jobs: CMAKE_GENERATOR: Ninja CXXFLAGS: ${{ matrix.check_memleak && '-fsanitize=leak' || '' }} LSAN_OPTIONS: suppressions=${{ github.workspace }}/.github/workflows/suppr.txt + ENABLE_TENSORFLOW: ${{ matrix.enable_tensorflow && 'TRUE' || 'FALSE' }} + ENABLE_PYTORCH: ${{ matrix.enable_pytorch && 'TRUE' || 'FALSE' }} + ENABLE_PADDLE: ${{ matrix.enable_paddle && 'TRUE' || 'FALSE' }} # test lammps - run: | cp ${{ github.workspace }}/source/build_tests/paddle_inference_install_dir/paddle/lib/*.so ${{ github.workspace }}/dp_test/lib/ @@ -58,6 +68,9 @@ jobs: TF_INTRA_OP_PARALLELISM_THREADS: 1 TF_INTER_OP_PARALLELISM_THREADS: 1 LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp + ENABLE_TENSORFLOW: ${{ matrix.enable_tensorflow && '1' || '0' }} + ENABLE_PYTORCH: ${{ matrix.enable_pytorch && '1' || '0' }} + ENABLE_PADDLE: ${{ matrix.enable_paddle && '1' || '0' }} if: ${{ !matrix.check_memleak }} # test ipi - run: | @@ -71,6 +84,9 @@ jobs: TF_INTRA_OP_PARALLELISM_THREADS: 1 TF_INTER_OP_PARALLELISM_THREADS: 1 LD_LIBRARY_PATH: ${{ github.workspace }}/dp_test/lib + ENABLE_TENSORFLOW: ${{ matrix.enable_tensorflow && '1' || '0' }} + ENABLE_PYTORCH: ${{ matrix.enable_pytorch && '1' || '0' }} + ENABLE_PADDLE: ${{ matrix.enable_paddle && '1' || '0' }} if: ${{ !matrix.check_memleak }} - uses: codecov/codecov-action@v5 env: diff --git a/source/api_c/tests/CMakeLists.txt b/source/api_c/tests/CMakeLists.txt index 16698ddf09..ef19305004 100644 --- a/source/api_c/tests/CMakeLists.txt +++ b/source/api_c/tests/CMakeLists.txt @@ -11,6 +11,19 @@ target_link_libraries(runUnitTests_c PRIVATE GTest::gtest_main ${LIB_DEEPMD_C} coverage_config) target_link_libraries(runUnitTests_c PRIVATE ${LIB_DEEPMD} ${LIB_DEEPMD_CC}) +if(ENABLE_TENSORFLOW) + target_compile_definitions(runUnitTests_c PRIVATE BUILD_TENSORFLOW) +endif() +if(ENABLE_PYTORCH) + target_compile_definitions(runUnitTests_c PRIVATE BUILD_PYTORCH) +endif() +if(ENABLE_JAX) + target_compile_definitions(runUnitTests_c PRIVATE BUILD_JAX) +endif() +if(ENABLE_PADDLE) + target_compile_definitions(runUnitTests_c PRIVATE BUILD_PADDLE) +endif() + if(UNIX AND NOT APPLE) find_library(RT_LIBRARY rt) if(RT_LIBRARY) diff --git a/source/api_c/tests/test_deepdipole_hpp.cc b/source/api_c/tests/test_deepdipole_hpp.cc index f781c34c5b..129a1738ad 100644 --- a/source/api_c/tests/test_deepdipole_hpp.cc +++ b/source/api_c/tests/test_deepdipole_hpp.cc @@ -221,6 +221,9 @@ class TestInferDeepDipoleNew : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deepdipole_new.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepdipole_new.pbtxt", "deepdipole_new.pb"); diff --git a/source/api_c/tests/test_deeppolar_hpp.cc b/source/api_c/tests/test_deeppolar_hpp.cc index 63ebf5d760..9ab3829296 100644 --- a/source/api_c/tests/test_deeppolar_hpp.cc +++ b/source/api_c/tests/test_deeppolar_hpp.cc @@ -32,6 +32,9 @@ class TestInferDeepPolar : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppolar.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppolar.pbtxt", "deeppolar.pb"); @@ -453,6 +456,9 @@ class TestInferDeepPolarNew : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppolar_new.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppolar_new.pbtxt", "deeppolar_new.pb"); diff --git a/source/api_c/tests/test_deeppot_a_fparam_aparam.cc b/source/api_c/tests/test_deeppot_a_fparam_aparam.cc index a728ede22d..7eac54116e 100644 --- a/source/api_c/tests/test_deeppot_a_fparam_aparam.cc +++ b/source/api_c/tests/test_deeppot_a_fparam_aparam.cc @@ -72,6 +72,9 @@ class TestInferDeepPotAFParamAParam : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "fparam_aparam.pb"); @@ -394,6 +397,9 @@ class TestInferAParamNAll : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/pairwise_dprc.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "pairwise_dprc.pb"); dp.init("pairwise_dprc.pb"); diff --git a/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc b/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc index 383c8f5fb1..b1f2f8fd78 100644 --- a/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc +++ b/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc @@ -116,6 +116,9 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); @@ -757,6 +760,9 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); diff --git a/source/api_c/tests/test_deeppot_a_hpp.cc b/source/api_c/tests/test_deeppot_a_hpp.cc index 388b53fdfd..3789481a9d 100644 --- a/source/api_c/tests/test_deeppot_a_hpp.cc +++ b/source/api_c/tests/test_deeppot_a_hpp.cc @@ -66,6 +66,9 @@ class TestInferDeepPotAHPP : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -557,6 +560,9 @@ class TestInferDeepPotANoPbcHPP : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_c/tests/test_deeppot_a_nframes_hpp.cc b/source/api_c/tests/test_deeppot_a_nframes_hpp.cc index af132c0146..3ee75be19a 100644 --- a/source/api_c/tests/test_deeppot_a_nframes_hpp.cc +++ b/source/api_c/tests/test_deeppot_a_nframes_hpp.cc @@ -109,6 +109,9 @@ class TestInferDeepPotANFrames : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -719,6 +722,9 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc b/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc index 5e77529021..0af3277253 100644 --- a/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc +++ b/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc @@ -30,6 +30,9 @@ class TestInferDeepPotModeDeviFparamAparam : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } { std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", diff --git a/source/api_c/tests/test_deeppot_model_devi_hpp.cc b/source/api_c/tests/test_deeppot_model_devi_hpp.cc index 5751c4f69c..aa089b3401 100644 --- a/source/api_c/tests/test_deeppot_model_devi_hpp.cc +++ b/source/api_c/tests/test_deeppot_model_devi_hpp.cc @@ -24,6 +24,9 @@ class TestInferDeepPotModeDevi : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", @@ -74,6 +77,9 @@ class TestInferDeepPotModeDeviPython : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index ccffd7221f..e66295c93f 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -56,6 +56,9 @@ class TestInferDeepSpinA : public ::testing::Test { DP_DeepSpin* dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); @@ -236,6 +239,9 @@ class TestInferDeepSpinANoPBC : public ::testing::Test { DP_DeepSpin* dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); diff --git a/source/api_c/tests/test_deepspin_a_hpp.cc b/source/api_c/tests/test_deepspin_a_hpp.cc index 701d517690..d08854413b 100644 --- a/source/api_c/tests/test_deepspin_a_hpp.cc +++ b/source/api_c/tests/test_deepspin_a_hpp.cc @@ -56,6 +56,9 @@ class TestInferDeepSpinAHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); @@ -208,6 +211,9 @@ class TestInferDeepSpinANoPbcHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); diff --git a/source/api_c/tests/test_deepspin_model_devi_hpp.cc b/source/api_c/tests/test_deepspin_model_devi_hpp.cc index c6bbdef8a8..83bd8d59e6 100644 --- a/source/api_c/tests/test_deepspin_model_devi_hpp.cc +++ b/source/api_c/tests/test_deepspin_model_devi_hpp.cc @@ -26,6 +26,9 @@ class TestInferDeepSpinModeDevi : public ::testing::Test { deepmd::hpp::DeepSpinModelDevi dp_md; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } { dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); } diff --git a/source/api_c/tests/test_dipolecharge.cc b/source/api_c/tests/test_dipolecharge.cc index 03e9e44b34..243e9345ec 100644 --- a/source/api_c/tests/test_dipolecharge.cc +++ b/source/api_c/tests/test_dipolecharge.cc @@ -54,6 +54,9 @@ class TestDipoleCharge : public ::testing::Test { deepmd::hpp::DipoleChargeModifier dm; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/dipolecharge_e.pbtxt"; std::string model = "dipolecharge_e.pb"; deepmd::hpp::convert_pbtxt_to_pb(file_name, model); diff --git a/source/api_c/tests/test_mixed_type.cc b/source/api_c/tests/test_mixed_type.cc index 13f9edbad9..64912d1a64 100644 --- a/source/api_c/tests/test_mixed_type.cc +++ b/source/api_c/tests/test_mixed_type.cc @@ -29,6 +29,9 @@ class TestInferMixedType : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/virtual_type.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt", "virtual_type.pb"); diff --git a/source/api_c/tests/test_read_file_to_string.cc b/source/api_c/tests/test_read_file_to_string.cc index cd26e95928..f46d617779 100644 --- a/source/api_c/tests/test_read_file_to_string.cc +++ b/source/api_c/tests/test_read_file_to_string.cc @@ -13,6 +13,9 @@ #include "deepmd.hpp" TEST(TestReadFileToString, readfiletostring) { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_content; deepmd::hpp::read_file_to_string("../../tests/infer/deeppot.txt", file_content); @@ -26,6 +29,9 @@ TEST(TestReadFileToString, readfiletostring) { } TEST(TestReadFileToString, readfiletostringerr) { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_content; EXPECT_THROW( { diff --git a/source/api_cc/tests/CMakeLists.txt b/source/api_cc/tests/CMakeLists.txt index cafeb3fd02..8ec3361d3a 100644 --- a/source/api_cc/tests/CMakeLists.txt +++ b/source/api_cc/tests/CMakeLists.txt @@ -6,6 +6,18 @@ file(GLOB TEST_SRC test_*.cc) add_executable(runUnitTests_cc ${TEST_SRC}) target_link_libraries(runUnitTests_cc GTest::gtest_main ${LIB_DEEPMD_CC} coverage_config) +if(ENABLE_TENSORFLOW) + target_compile_definitions(runUnitTests_cc PRIVATE BUILD_TENSORFLOW) +endif() +if(ENABLE_PYTORCH) + target_compile_definitions(runUnitTests_cc PRIVATE BUILD_PYTORCH) +endif() +if(ENABLE_JAX) + target_compile_definitions(runUnitTests_cc PRIVATE BUILD_JAX) +endif() +if(ENABLE_PADDLE) + target_compile_definitions(runUnitTests_cc PRIVATE BUILD_PADDLE) +endif() if(UNIX AND NOT APPLE) find_library(RT_LIBRARY rt) diff --git a/source/api_cc/tests/test_deepdipole.cc b/source/api_cc/tests/test_deepdipole.cc index 86a8a4131f..07bf1f2219 100644 --- a/source/api_cc/tests/test_deepdipole.cc +++ b/source/api_cc/tests/test_deepdipole.cc @@ -225,6 +225,9 @@ class TestInferDeepDipoleNew : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deepdipole_new.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deepdipole_new.pbtxt", "deepdipole_new.pb"); diff --git a/source/api_cc/tests/test_deepdipole_pt.cc b/source/api_cc/tests/test_deepdipole_pt.cc index 70e46dd9e9..516bda6a9f 100644 --- a/source/api_cc/tests/test_deepdipole_pt.cc +++ b/source/api_cc/tests/test_deepdipole_pt.cc @@ -53,6 +53,9 @@ class TestInferDeepTensorPt : public ::testing::Test { deepmd::DeepTensor dt; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } std::string file_name = "../../tests/infer/deepdipole_pt.pth"; dt.init(file_name); }; diff --git a/source/api_cc/tests/test_deepmd_exception.cc b/source/api_cc/tests/test_deepmd_exception.cc index c28c0f0069..d96f260c38 100644 --- a/source/api_cc/tests/test_deepmd_exception.cc +++ b/source/api_cc/tests/test_deepmd_exception.cc @@ -24,25 +24,40 @@ TEST(TestDeepmdException, deepmdexception) { } TEST(TestDeepmdException, deepmdexception_nofile_deeppot) { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } ASSERT_THROW(deepmd::DeepPot("_no_such_file.pb"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeppot_pt) { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } ASSERT_THROW(deepmd::DeepPot("_no_such_file.pth"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeppotmodeldevi) { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } ASSERT_THROW( deepmd::DeepPotModelDevi({"_no_such_file.pb", "_no_such_file.pb"}), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeptensor) { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } ASSERT_THROW(deepmd::DeepTensor("_no_such_file.pb"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_dipolechargemodifier) { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } ASSERT_THROW(deepmd::DipoleChargeModifier("_no_such_file.pb"), deepmd::deepmd_exception); } diff --git a/source/api_cc/tests/test_deeppolar.cc b/source/api_cc/tests/test_deeppolar.cc index 89014fd245..2963725815 100644 --- a/source/api_cc/tests/test_deeppolar.cc +++ b/source/api_cc/tests/test_deeppolar.cc @@ -36,6 +36,9 @@ class TestInferDeepPolar : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppolar.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppolar.pbtxt", "deeppolar.pb"); @@ -457,6 +460,9 @@ class TestInferDeepPolarNew : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppolar_new.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppolar_new.pbtxt", "deeppolar_new.pb"); diff --git a/source/api_cc/tests/test_deeppot_a.cc b/source/api_cc/tests/test_deeppot_a.cc index ae1384e8a3..0c8d2727d5 100644 --- a/source/api_cc/tests/test_deeppot_a.cc +++ b/source/api_cc/tests/test_deeppot_a.cc @@ -70,6 +70,9 @@ class TestInferDeepPotA : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -607,6 +610,9 @@ class TestInferDeepPotANoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc index 89e83603a3..9f31afa8fe 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc @@ -73,6 +73,9 @@ class TestInferDeepPotAFParamAParam : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb(file_name, "fparam_aparam.pb"); diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc index 0851523814..b20e42c4f4 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc @@ -117,6 +117,9 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); @@ -758,6 +761,9 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc index e394f86b2a..c4f9fba783 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc @@ -77,6 +77,9 @@ class TestInferDeepPotAFParamAParamPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } dp.init("../../tests/infer/fparam_aparam.pth"); natoms = expected_e.size(); diff --git a/source/api_cc/tests/test_deeppot_a_nframes.cc b/source/api_cc/tests/test_deeppot_a_nframes.cc index c83a7a0b41..63489c4c24 100644 --- a/source/api_cc/tests/test_deeppot_a_nframes.cc +++ b/source/api_cc/tests/test_deeppot_a_nframes.cc @@ -113,6 +113,9 @@ class TestInferDeepPotANFrames : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -723,6 +726,9 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_cc/tests/test_deeppot_dpa_pt.cc b/source/api_cc/tests/test_deeppot_dpa_pt.cc index 7bf4cbf376..fb1423526c 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt.cc @@ -77,6 +77,9 @@ class TestInferDeepPotDpaPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } dp.init("../../tests/infer/deeppot_dpa.pth"); natoms = expected_e.size(); @@ -224,6 +227,9 @@ class TestInferDeepPotDpaPtNopbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } dp.init("../../tests/infer/deeppot_dpa.pth"); natoms = expected_e.size(); diff --git a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc index f14aa7a52e..d6b8a6465d 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc @@ -85,6 +85,9 @@ class TestInferDeepSpinDpaPt : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); @@ -248,6 +251,9 @@ class TestInferDeepSpinDpaPtNopbc : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); diff --git a/source/api_cc/tests/test_deeppot_jax.cc b/source/api_cc/tests/test_deeppot_jax.cc index 439a271015..dac43f0672 100644 --- a/source/api_cc/tests/test_deeppot_jax.cc +++ b/source/api_cc/tests/test_deeppot_jax.cc @@ -69,6 +69,9 @@ class TestInferDeepPotAJAX : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_JAX) { + GTEST_SKIP() << "Skip because JAX support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot_sea.savedmodel"; dp.init(file_name); diff --git a/source/api_cc/tests/test_deeppot_model_devi.cc b/source/api_cc/tests/test_deeppot_model_devi.cc index 5ce4b11c7f..46b0bdb1e3 100644 --- a/source/api_cc/tests/test_deeppot_model_devi.cc +++ b/source/api_cc/tests/test_deeppot_model_devi.cc @@ -28,6 +28,9 @@ class TestInferDeepPotModeDevi : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", @@ -78,6 +81,9 @@ class TestInferDeepPotModeDeviPython : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", diff --git a/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc b/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc index fb1797961d..1a59fdf029 100644 --- a/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc +++ b/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc @@ -31,6 +31,9 @@ class TestInferDeepPotModeDeviFparamAparam : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } { std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", diff --git a/source/api_cc/tests/test_deeppot_pd.cc b/source/api_cc/tests/test_deeppot_pd.cc index f39aa84640..30342f04c6 100644 --- a/source/api_cc/tests/test_deeppot_pd.cc +++ b/source/api_cc/tests/test_deeppot_pd.cc @@ -61,6 +61,9 @@ class TestInferDeepPotAPd : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_PADDLE) { + GTEST_SKIP() << "Skip because Paddle support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot_sea.json"; dp.init(file_name); @@ -578,6 +581,9 @@ class TestInferDeepPotAPdNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_PADDLE) { + GTEST_SKIP() << "Skip because Paddle support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot_sea.json"; dp.init(file_name); diff --git a/source/api_cc/tests/test_deeppot_pt.cc b/source/api_cc/tests/test_deeppot_pt.cc index af5b533a5f..ad7fa36c98 100644 --- a/source/api_cc/tests/test_deeppot_pt.cc +++ b/source/api_cc/tests/test_deeppot_pt.cc @@ -54,6 +54,9 @@ class TestInferDeepPotAPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot_sea.pth"; dp.init(file_name); @@ -570,6 +573,9 @@ class TestInferDeepPotAPtNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot_sea.pth"; dp.init(file_name); diff --git a/source/api_cc/tests/test_deeppot_r.cc b/source/api_cc/tests/test_deeppot_r.cc index 86fa4b091f..80b8732c5f 100644 --- a/source/api_cc/tests/test_deeppot_r.cc +++ b/source/api_cc/tests/test_deeppot_r.cc @@ -70,6 +70,9 @@ class TestInferDeepPotR : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot-r.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot-r.pbtxt", "deeppot.pb"); @@ -539,6 +542,9 @@ class TestInferDeepPotRNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deeppot-r.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot-r.pbtxt", "deeppot.pb"); diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index d03a9b0b57..9be37325f6 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -41,6 +41,9 @@ class TestInferDeepSpin : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", "deepspin_nlist.pb"); @@ -168,6 +171,9 @@ class TestInferDeepSpinNopbc : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", "deepspin_nlist.pb"); diff --git a/source/api_cc/tests/test_deepspin_model_devi.cc b/source/api_cc/tests/test_deepspin_model_devi.cc index fcc4a4315d..a08c81ed32 100644 --- a/source/api_cc/tests/test_deepspin_model_devi.cc +++ b/source/api_cc/tests/test_deepspin_model_devi.cc @@ -30,6 +30,9 @@ class TestInferDeepSpinModeDevi : public ::testing::Test { deepmd::DeepSpinModelDevi dp_md; void SetUp() override { + if(NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } { dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); } diff --git a/source/api_cc/tests/test_dipolecharge.cc b/source/api_cc/tests/test_dipolecharge.cc index 1d92215c5c..50164acc3f 100644 --- a/source/api_cc/tests/test_dipolecharge.cc +++ b/source/api_cc/tests/test_dipolecharge.cc @@ -59,6 +59,9 @@ class TestDipoleCharge : public ::testing::Test { deepmd::DipoleChargeModifier dm; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/dipolecharge_e.pbtxt"; std::string model = "dipolecharge_e.pb"; deepmd::convert_pbtxt_to_pb(file_name, model); diff --git a/source/api_cc/tests/test_mixed_type.cc b/source/api_cc/tests/test_mixed_type.cc index b11bd5123a..cb5e33309c 100644 --- a/source/api_cc/tests/test_mixed_type.cc +++ b/source/api_cc/tests/test_mixed_type.cc @@ -30,6 +30,9 @@ class TestInferMixedType : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/virtual_type.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt", "virtual_type.pb"); @@ -137,6 +140,9 @@ class TestInferVirtualType : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_name = "../../tests/infer/virtual_type.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt", "virtual_type.pb"); diff --git a/source/api_cc/tests/test_read_file_to_string.cc b/source/api_cc/tests/test_read_file_to_string.cc index aaa7e6a83f..27c5e7355b 100644 --- a/source/api_cc/tests/test_read_file_to_string.cc +++ b/source/api_cc/tests/test_read_file_to_string.cc @@ -13,6 +13,9 @@ #include "common.h" TEST(TestReadFileToString, readfiletostring) { + if(NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_content; deepmd::read_file_to_string("../../tests/infer/deeppot.txt", file_content); diff --git a/source/install/test_cc_local.sh b/source/install/test_cc_local.sh index aad04a07b3..065ad4280f 100755 --- a/source/install/test_cc_local.sh +++ b/source/install/test_cc_local.sh @@ -20,9 +20,9 @@ PADDLE_INFERENCE_DIR=${BUILD_TMP_DIR}/paddle_inference_install_dir mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} cmake \ - -D ENABLE_TENSORFLOW=TRUE \ - -D ENABLE_PYTORCH=TRUE \ - -D ENABLE_PADDLE=TRUE \ + -D ENABLE_TENSORFLOW=${ENABLE_TENSORFLOW:-TRUE} \ + -D ENABLE_PYTORCH=${ENABLE_PYTORCH:-TRUE} \ + -D ENABLE_PADDLE=${ENABLE_PADDLE:-TRUE} \ -D INSTALL_TENSORFLOW=FALSE \ -D USE_TF_PYTHON_LIBS=TRUE \ -D USE_PT_PYTHON_LIBS=TRUE \ @@ -32,6 +32,8 @@ cmake \ ${CUDA_ARGS} .. cmake --build . -j${NPROC} cmake --install . -PADDLE_INFERENCE_DIR=${BUILD_TMP_DIR}/paddle_inference_install_dir -export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${PADDLE_INFERENCE_DIR}/third_party/install/onednn/lib:${PADDLE_INFERENCE_DIR}/third_party/install/mklml/lib +if [[ "${ENABLE_PADDLE:-TRUE}" == "TRUE" ]]; then + PADDLE_INFERENCE_DIR=${BUILD_TMP_DIR}/paddle_inference_install_dir + export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${PADDLE_INFERENCE_DIR}/third_party/install/onednn/lib:${PADDLE_INFERENCE_DIR}/third_party/install/mklml/lib +fi ctest --output-on-failure From 0a6e496be00c8a7a0b7ce912032adee83b1183f1 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 7 Dec 2025 04:32:32 +0800 Subject: [PATCH 04/22] skip in lammps/ipi tests --- source/ipi/tests/test_driver.py | 8 ++++++++ source/lmp/tests/test_deeptensor.py | 1 + source/lmp/tests/test_dplr.py | 1 + source/lmp/tests/test_lammps.py | 1 + source/lmp/tests/test_lammps_3types.py | 1 + source/lmp/tests/test_lammps_dpa_jax.py | 1 + source/lmp/tests/test_lammps_dpa_pt.py | 1 + source/lmp/tests/test_lammps_dpa_pt_nopbc.py | 1 + source/lmp/tests/test_lammps_dpa_sel_pt.py | 1 + source/lmp/tests/test_lammps_faparam.py | 1 + source/lmp/tests/test_lammps_jax.py | 1 + source/lmp/tests/test_lammps_pd.py | 1 + source/lmp/tests/test_lammps_pt.py | 1 + source/lmp/tests/test_lammps_spin.py | 1 + source/lmp/tests/test_lammps_spin_nopbc.py | 1 + source/lmp/tests/test_lammps_spin_nopbc_pt.py | 1 + source/lmp/tests/test_lammps_spin_pt.py | 1 + 17 files changed, 24 insertions(+) diff --git a/source/ipi/tests/test_driver.py b/source/ipi/tests/test_driver.py index 54c632a2b6..0591cbc54e 100644 --- a/source/ipi/tests/test_driver.py +++ b/source/ipi/tests/test_driver.py @@ -53,6 +53,10 @@ def write_input(self, atoms, **kwargs) -> None: atoms.write(self.xyz_file, format="xyz") +@unittest.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) class TestDPIPI(unittest.TestCase): # copy from test_deeppot_a.py @classmethod @@ -253,6 +257,10 @@ def test_normalize_coords(self) -> None: np.testing.assert_almost_equal(ee.ravel(), expected_se.ravel(), default_places) +@unittest.skipIf( + os.environ.get("ENABLE_PYTORCH", "1") != "1", + "Skip test because PyTorch support is not enabled.", +) class TestDPIPIPt(TestDPIPI): @classmethod def setUpClass(cls) -> None: diff --git a/source/lmp/tests/test_deeptensor.py b/source/lmp/tests/test_deeptensor.py index 41d1c10ed6..35ed84d553 100644 --- a/source/lmp/tests/test_deeptensor.py +++ b/source/lmp/tests/test_deeptensor.py @@ -66,6 +66,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) # TODO # write_lmp_data(box, coord, type_HO, data_type_map_file) diff --git a/source/lmp/tests/test_dplr.py b/source/lmp/tests/test_dplr.py index bf8783f233..49a6c6de76 100644 --- a/source/lmp/tests/test_dplr.py +++ b/source/lmp/tests/test_dplr.py @@ -271,6 +271,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") write_lmp_data_full( box, coord, mol_list, type_OH, charge, data_file, bond_list, mass_list ) diff --git a/source/lmp/tests/test_lammps.py b/source/lmp/tests/test_lammps.py index c24f032cf6..4a5eb72784 100644 --- a/source/lmp/tests/test_lammps.py +++ b/source/lmp/tests/test_lammps.py @@ -230,6 +230,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_3types.py b/source/lmp/tests/test_lammps_3types.py index a99a83b758..82d7ea63a5 100644 --- a/source/lmp/tests/test_lammps_3types.py +++ b/source/lmp/tests/test_lammps_3types.py @@ -253,6 +253,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) diff --git a/source/lmp/tests/test_lammps_dpa_jax.py b/source/lmp/tests/test_lammps_dpa_jax.py index 65991b9732..aed4c48d5e 100644 --- a/source/lmp/tests/test_lammps_dpa_jax.py +++ b/source/lmp/tests/test_lammps_dpa_jax.py @@ -228,6 +228,7 @@ def setup_module(): + pytest.skipIf(os.environ.get("ENABLE_JAX", "1") != "1", "Skip test because JAX support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_dpa_pt.py b/source/lmp/tests/test_lammps_dpa_pt.py index 2768332c71..13c0831079 100644 --- a/source/lmp/tests/test_lammps_dpa_pt.py +++ b/source/lmp/tests/test_lammps_dpa_pt.py @@ -226,6 +226,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py index 1c2e145c84..fcddf61219 100644 --- a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py +++ b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py @@ -224,6 +224,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_dpa_sel_pt.py b/source/lmp/tests/test_lammps_dpa_sel_pt.py index e758251f18..6c8dd43e49 100644 --- a/source/lmp/tests/test_lammps_dpa_sel_pt.py +++ b/source/lmp/tests/test_lammps_dpa_sel_pt.py @@ -229,6 +229,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_faparam.py b/source/lmp/tests/test_lammps_faparam.py index 4f744119b6..8ef6f6afc2 100644 --- a/source/lmp/tests/test_lammps_faparam.py +++ b/source/lmp/tests/test_lammps_faparam.py @@ -140,6 +140,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) diff --git a/source/lmp/tests/test_lammps_jax.py b/source/lmp/tests/test_lammps_jax.py index 0c488cd1bc..b6deb67bcd 100644 --- a/source/lmp/tests/test_lammps_jax.py +++ b/source/lmp/tests/test_lammps_jax.py @@ -228,6 +228,7 @@ def setup_module(): + pytest.skipIf(os.environ.get("ENABLE_JAX", "1") != "1", "Skip test because JAX support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_pd.py b/source/lmp/tests/test_lammps_pd.py index 92b00aba29..b9073fefb9 100644 --- a/source/lmp/tests/test_lammps_pd.py +++ b/source/lmp/tests/test_lammps_pd.py @@ -229,6 +229,7 @@ def setup_module(): + pytest.skipIf(os.environ.get("ENABLE_PADDLE", "1") != "1", "Skip test because Paddle support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_pt.py b/source/lmp/tests/test_lammps_pt.py index f675b2b671..15f3b9b266 100644 --- a/source/lmp/tests/test_lammps_pt.py +++ b/source/lmp/tests/test_lammps_pt.py @@ -226,6 +226,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_spin.py b/source/lmp/tests/test_lammps_spin.py index 9ab7271f5f..b5673adfce 100644 --- a/source/lmp/tests/test_lammps_spin.py +++ b/source/lmp/tests/test_lammps_spin.py @@ -100,6 +100,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/lmp/tests/test_lammps_spin_nopbc.py b/source/lmp/tests/test_lammps_spin_nopbc.py index 3ef9a7a355..09ee84cf89 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc.py +++ b/source/lmp/tests/test_lammps_spin_nopbc.py @@ -99,6 +99,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/lmp/tests/test_lammps_spin_nopbc_pt.py b/source/lmp/tests/test_lammps_spin_nopbc_pt.py index 8a4dc7a7f1..a7dd06938c 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc_pt.py +++ b/source/lmp/tests/test_lammps_spin_nopbc_pt.py @@ -96,6 +96,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index 9a0771d047..215f523523 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -96,6 +96,7 @@ def setup_module() -> None: + pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") write_lmp_data_spin(box, coord, spin, type_NiO, data_file) From e18d75af36e16595b129ffa109ebc7ce6ae03345 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sat, 6 Dec 2025 20:34:22 +0000 Subject: [PATCH 05/22] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/api_c/tests/test_deepdipole_hpp.cc | 2 +- source/api_c/tests/test_deeppolar_hpp.cc | 4 +-- .../tests/test_deeppot_a_fparam_aparam.cc | 4 +-- .../test_deeppot_a_fparam_aparam_nframes.cc | 4 +-- source/api_c/tests/test_deeppot_a_hpp.cc | 4 +-- .../api_c/tests/test_deeppot_a_nframes_hpp.cc | 4 +-- .../test_deeppot_model_devi_fparam_aparam.cc | 2 +- .../tests/test_deeppot_model_devi_hpp.cc | 4 +-- source/api_c/tests/test_deepspin_a.cc | 4 +-- source/api_c/tests/test_deepspin_a_hpp.cc | 4 +-- .../tests/test_deepspin_model_devi_hpp.cc | 2 +- source/api_c/tests/test_dipolecharge.cc | 2 +- source/api_c/tests/test_mixed_type.cc | 2 +- .../api_c/tests/test_read_file_to_string.cc | 12 ++++---- source/api_cc/tests/test_deepdipole.cc | 2 +- source/api_cc/tests/test_deepdipole_pt.cc | 2 +- source/api_cc/tests/test_deepmd_exception.cc | 30 +++++++++---------- source/api_cc/tests/test_deeppolar.cc | 4 +-- source/api_cc/tests/test_deeppot_a.cc | 4 +-- .../tests/test_deeppot_a_fparam_aparam.cc | 2 +- .../test_deeppot_a_fparam_aparam_nframes.cc | 4 +-- .../tests/test_deeppot_a_fparam_aparam_pt.cc | 2 +- source/api_cc/tests/test_deeppot_a_nframes.cc | 4 +-- source/api_cc/tests/test_deeppot_dpa_pt.cc | 4 +-- .../api_cc/tests/test_deeppot_dpa_pt_spin.cc | 4 +-- source/api_cc/tests/test_deeppot_jax.cc | 2 +- .../api_cc/tests/test_deeppot_model_devi.cc | 4 +-- .../test_deeppot_model_devi_fparam_aparam.cc | 2 +- source/api_cc/tests/test_deeppot_pd.cc | 4 +-- source/api_cc/tests/test_deeppot_pt.cc | 4 +-- source/api_cc/tests/test_deeppot_r.cc | 4 +-- source/api_cc/tests/test_deeppot_tf_spin.cc | 4 +-- .../api_cc/tests/test_deepspin_model_devi.cc | 2 +- source/api_cc/tests/test_dipolecharge.cc | 2 +- source/api_cc/tests/test_mixed_type.cc | 4 +-- .../api_cc/tests/test_read_file_to_string.cc | 6 ++-- source/lmp/tests/test_deeptensor.py | 5 +++- source/lmp/tests/test_dplr.py | 5 +++- source/lmp/tests/test_lammps.py | 5 +++- source/lmp/tests/test_lammps_3types.py | 5 +++- source/lmp/tests/test_lammps_dpa_jax.py | 5 +++- source/lmp/tests/test_lammps_dpa_pt.py | 5 +++- source/lmp/tests/test_lammps_dpa_pt_nopbc.py | 5 +++- source/lmp/tests/test_lammps_dpa_sel_pt.py | 5 +++- source/lmp/tests/test_lammps_faparam.py | 5 +++- source/lmp/tests/test_lammps_jax.py | 5 +++- source/lmp/tests/test_lammps_pd.py | 5 +++- source/lmp/tests/test_lammps_pt.py | 5 +++- source/lmp/tests/test_lammps_spin.py | 5 +++- source/lmp/tests/test_lammps_spin_nopbc.py | 5 +++- source/lmp/tests/test_lammps_spin_nopbc_pt.py | 5 +++- source/lmp/tests/test_lammps_spin_pt.py | 5 +++- source/tests/__init__.py | 2 +- 53 files changed, 142 insertions(+), 94 deletions(-) diff --git a/source/api_c/tests/test_deepdipole_hpp.cc b/source/api_c/tests/test_deepdipole_hpp.cc index 129a1738ad..93364cb96c 100644 --- a/source/api_c/tests/test_deepdipole_hpp.cc +++ b/source/api_c/tests/test_deepdipole_hpp.cc @@ -221,7 +221,7 @@ class TestInferDeepDipoleNew : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deepdipole_new.pbtxt"; diff --git a/source/api_c/tests/test_deeppolar_hpp.cc b/source/api_c/tests/test_deeppolar_hpp.cc index 9ab3829296..46455671aa 100644 --- a/source/api_c/tests/test_deeppolar_hpp.cc +++ b/source/api_c/tests/test_deeppolar_hpp.cc @@ -32,7 +32,7 @@ class TestInferDeepPolar : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppolar.pbtxt"; @@ -456,7 +456,7 @@ class TestInferDeepPolarNew : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppolar_new.pbtxt"; diff --git a/source/api_c/tests/test_deeppot_a_fparam_aparam.cc b/source/api_c/tests/test_deeppot_a_fparam_aparam.cc index 7eac54116e..a26133d295 100644 --- a/source/api_c/tests/test_deeppot_a_fparam_aparam.cc +++ b/source/api_c/tests/test_deeppot_a_fparam_aparam.cc @@ -72,7 +72,7 @@ class TestInferDeepPotAFParamAParam : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; @@ -397,7 +397,7 @@ class TestInferAParamNAll : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/pairwise_dprc.pbtxt"; diff --git a/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc b/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc index b1f2f8fd78..3a082923cf 100644 --- a/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc +++ b/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc @@ -116,7 +116,7 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; @@ -760,7 +760,7 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; diff --git a/source/api_c/tests/test_deeppot_a_hpp.cc b/source/api_c/tests/test_deeppot_a_hpp.cc index 3789481a9d..d5a0e9ff67 100644 --- a/source/api_c/tests/test_deeppot_a_hpp.cc +++ b/source/api_c/tests/test_deeppot_a_hpp.cc @@ -66,7 +66,7 @@ class TestInferDeepPotAHPP : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot.pbtxt"; @@ -560,7 +560,7 @@ class TestInferDeepPotANoPbcHPP : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot.pbtxt"; diff --git a/source/api_c/tests/test_deeppot_a_nframes_hpp.cc b/source/api_c/tests/test_deeppot_a_nframes_hpp.cc index 3ee75be19a..0e681200df 100644 --- a/source/api_c/tests/test_deeppot_a_nframes_hpp.cc +++ b/source/api_c/tests/test_deeppot_a_nframes_hpp.cc @@ -109,7 +109,7 @@ class TestInferDeepPotANFrames : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot.pbtxt"; @@ -722,7 +722,7 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot.pbtxt"; diff --git a/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc b/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc index 0af3277253..97a349cc57 100644 --- a/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc +++ b/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc @@ -30,7 +30,7 @@ class TestInferDeepPotModeDeviFparamAparam : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } { diff --git a/source/api_c/tests/test_deeppot_model_devi_hpp.cc b/source/api_c/tests/test_deeppot_model_devi_hpp.cc index aa089b3401..40b2c6e887 100644 --- a/source/api_c/tests/test_deeppot_model_devi_hpp.cc +++ b/source/api_c/tests/test_deeppot_model_devi_hpp.cc @@ -24,7 +24,7 @@ class TestInferDeepPotModeDevi : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } { @@ -77,7 +77,7 @@ class TestInferDeepPotModeDeviPython : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } { diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index e66295c93f..c43b419afb 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -56,7 +56,7 @@ class TestInferDeepSpinA : public ::testing::Test { DP_DeepSpin* dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); @@ -239,7 +239,7 @@ class TestInferDeepSpinANoPBC : public ::testing::Test { DP_DeepSpin* dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); diff --git a/source/api_c/tests/test_deepspin_a_hpp.cc b/source/api_c/tests/test_deepspin_a_hpp.cc index d08854413b..eb9459775e 100644 --- a/source/api_c/tests/test_deepspin_a_hpp.cc +++ b/source/api_c/tests/test_deepspin_a_hpp.cc @@ -56,7 +56,7 @@ class TestInferDeepSpinAHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } dp.init("../../tests/infer/deeppot_dpa_spin.pth"); @@ -211,7 +211,7 @@ class TestInferDeepSpinANoPbcHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } dp.init("../../tests/infer/deeppot_dpa_spin.pth"); diff --git a/source/api_c/tests/test_deepspin_model_devi_hpp.cc b/source/api_c/tests/test_deepspin_model_devi_hpp.cc index 83bd8d59e6..68cfc741bb 100644 --- a/source/api_c/tests/test_deepspin_model_devi_hpp.cc +++ b/source/api_c/tests/test_deepspin_model_devi_hpp.cc @@ -26,7 +26,7 @@ class TestInferDeepSpinModeDevi : public ::testing::Test { deepmd::hpp::DeepSpinModelDevi dp_md; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } { diff --git a/source/api_c/tests/test_dipolecharge.cc b/source/api_c/tests/test_dipolecharge.cc index 243e9345ec..b86aeb1561 100644 --- a/source/api_c/tests/test_dipolecharge.cc +++ b/source/api_c/tests/test_dipolecharge.cc @@ -54,7 +54,7 @@ class TestDipoleCharge : public ::testing::Test { deepmd::hpp::DipoleChargeModifier dm; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/dipolecharge_e.pbtxt"; diff --git a/source/api_c/tests/test_mixed_type.cc b/source/api_c/tests/test_mixed_type.cc index 64912d1a64..76ae97cff2 100644 --- a/source/api_c/tests/test_mixed_type.cc +++ b/source/api_c/tests/test_mixed_type.cc @@ -29,7 +29,7 @@ class TestInferMixedType : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/virtual_type.pbtxt"; diff --git a/source/api_c/tests/test_read_file_to_string.cc b/source/api_c/tests/test_read_file_to_string.cc index f46d617779..067d0df2b7 100644 --- a/source/api_c/tests/test_read_file_to_string.cc +++ b/source/api_c/tests/test_read_file_to_string.cc @@ -13,9 +13,9 @@ #include "deepmd.hpp" TEST(TestReadFileToString, readfiletostring) { - if(NOT BUILD_TENSORFLOW) { - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + if (NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_content; deepmd::hpp::read_file_to_string("../../tests/infer/deeppot.txt", file_content); @@ -29,9 +29,9 @@ TEST(TestReadFileToString, readfiletostring) { } TEST(TestReadFileToString, readfiletostringerr) { - if(NOT BUILD_TENSORFLOW) { - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + if (NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_content; EXPECT_THROW( { diff --git a/source/api_cc/tests/test_deepdipole.cc b/source/api_cc/tests/test_deepdipole.cc index 07bf1f2219..047d5adc04 100644 --- a/source/api_cc/tests/test_deepdipole.cc +++ b/source/api_cc/tests/test_deepdipole.cc @@ -225,7 +225,7 @@ class TestInferDeepDipoleNew : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deepdipole_new.pbtxt"; diff --git a/source/api_cc/tests/test_deepdipole_pt.cc b/source/api_cc/tests/test_deepdipole_pt.cc index 516bda6a9f..443bc45627 100644 --- a/source/api_cc/tests/test_deepdipole_pt.cc +++ b/source/api_cc/tests/test_deepdipole_pt.cc @@ -53,7 +53,7 @@ class TestInferDeepTensorPt : public ::testing::Test { deepmd::DeepTensor dt; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } std::string file_name = "../../tests/infer/deepdipole_pt.pth"; diff --git a/source/api_cc/tests/test_deepmd_exception.cc b/source/api_cc/tests/test_deepmd_exception.cc index d96f260c38..4853ba749c 100644 --- a/source/api_cc/tests/test_deepmd_exception.cc +++ b/source/api_cc/tests/test_deepmd_exception.cc @@ -24,40 +24,40 @@ TEST(TestDeepmdException, deepmdexception) { } TEST(TestDeepmdException, deepmdexception_nofile_deeppot) { - if(NOT BUILD_TENSORFLOW) { - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + if (NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } ASSERT_THROW(deepmd::DeepPot("_no_such_file.pb"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeppot_pt) { - if(NOT BUILD_PYTORCH) { - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + if (NOT BUILD_PYTORCH) { + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; + } ASSERT_THROW(deepmd::DeepPot("_no_such_file.pth"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeppotmodeldevi) { - if(NOT BUILD_TENSORFLOW) { - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + if (NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } ASSERT_THROW( deepmd::DeepPotModelDevi({"_no_such_file.pb", "_no_such_file.pb"}), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeptensor) { - if(NOT BUILD_TENSORFLOW) { - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + if (NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } ASSERT_THROW(deepmd::DeepTensor("_no_such_file.pb"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_dipolechargemodifier) { - if(NOT BUILD_TENSORFLOW) { - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + if (NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } ASSERT_THROW(deepmd::DipoleChargeModifier("_no_such_file.pb"), deepmd::deepmd_exception); } diff --git a/source/api_cc/tests/test_deeppolar.cc b/source/api_cc/tests/test_deeppolar.cc index 2963725815..7a063dca67 100644 --- a/source/api_cc/tests/test_deeppolar.cc +++ b/source/api_cc/tests/test_deeppolar.cc @@ -36,7 +36,7 @@ class TestInferDeepPolar : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppolar.pbtxt"; @@ -460,7 +460,7 @@ class TestInferDeepPolarNew : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppolar_new.pbtxt"; diff --git a/source/api_cc/tests/test_deeppot_a.cc b/source/api_cc/tests/test_deeppot_a.cc index 0c8d2727d5..93c7a7c6b9 100644 --- a/source/api_cc/tests/test_deeppot_a.cc +++ b/source/api_cc/tests/test_deeppot_a.cc @@ -70,7 +70,7 @@ class TestInferDeepPotA : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot.pbtxt"; @@ -610,7 +610,7 @@ class TestInferDeepPotANoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot.pbtxt"; diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc index 9f31afa8fe..7d6054ec71 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc @@ -73,7 +73,7 @@ class TestInferDeepPotAFParamAParam : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc index b20e42c4f4..60b3ef5dca 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc @@ -117,7 +117,7 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; @@ -761,7 +761,7 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc index c4f9fba783..ff282b4ecd 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc @@ -77,7 +77,7 @@ class TestInferDeepPotAFParamAParamPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } dp.init("../../tests/infer/fparam_aparam.pth"); diff --git a/source/api_cc/tests/test_deeppot_a_nframes.cc b/source/api_cc/tests/test_deeppot_a_nframes.cc index 63489c4c24..3eb2c45f98 100644 --- a/source/api_cc/tests/test_deeppot_a_nframes.cc +++ b/source/api_cc/tests/test_deeppot_a_nframes.cc @@ -113,7 +113,7 @@ class TestInferDeepPotANFrames : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot.pbtxt"; @@ -726,7 +726,7 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot.pbtxt"; diff --git a/source/api_cc/tests/test_deeppot_dpa_pt.cc b/source/api_cc/tests/test_deeppot_dpa_pt.cc index fb1423526c..601ec3b84a 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt.cc @@ -77,7 +77,7 @@ class TestInferDeepPotDpaPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } dp.init("../../tests/infer/deeppot_dpa.pth"); @@ -227,7 +227,7 @@ class TestInferDeepPotDpaPtNopbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } dp.init("../../tests/infer/deeppot_dpa.pth"); diff --git a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc index d6b8a6465d..1e0db0b200 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc @@ -85,7 +85,7 @@ class TestInferDeepSpinDpaPt : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } dp.init("../../tests/infer/deeppot_dpa_spin.pth"); @@ -251,7 +251,7 @@ class TestInferDeepSpinDpaPtNopbc : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } dp.init("../../tests/infer/deeppot_dpa_spin.pth"); diff --git a/source/api_cc/tests/test_deeppot_jax.cc b/source/api_cc/tests/test_deeppot_jax.cc index dac43f0672..7692f52a46 100644 --- a/source/api_cc/tests/test_deeppot_jax.cc +++ b/source/api_cc/tests/test_deeppot_jax.cc @@ -69,7 +69,7 @@ class TestInferDeepPotAJAX : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_JAX) { + if (NOT BUILD_JAX) { GTEST_SKIP() << "Skip because JAX support is not enabled."; } std::string file_name = "../../tests/infer/deeppot_sea.savedmodel"; diff --git a/source/api_cc/tests/test_deeppot_model_devi.cc b/source/api_cc/tests/test_deeppot_model_devi.cc index 46b0bdb1e3..542db09679 100644 --- a/source/api_cc/tests/test_deeppot_model_devi.cc +++ b/source/api_cc/tests/test_deeppot_model_devi.cc @@ -28,7 +28,7 @@ class TestInferDeepPotModeDevi : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } { @@ -81,7 +81,7 @@ class TestInferDeepPotModeDeviPython : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } { diff --git a/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc b/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc index 1a59fdf029..37dd8467f5 100644 --- a/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc +++ b/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc @@ -31,7 +31,7 @@ class TestInferDeepPotModeDeviFparamAparam : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } { diff --git a/source/api_cc/tests/test_deeppot_pd.cc b/source/api_cc/tests/test_deeppot_pd.cc index 30342f04c6..a0a88d3a48 100644 --- a/source/api_cc/tests/test_deeppot_pd.cc +++ b/source/api_cc/tests/test_deeppot_pd.cc @@ -61,7 +61,7 @@ class TestInferDeepPotAPd : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_PADDLE) { + if (NOT BUILD_PADDLE) { GTEST_SKIP() << "Skip because Paddle support is not enabled."; } std::string file_name = "../../tests/infer/deeppot_sea.json"; @@ -581,7 +581,7 @@ class TestInferDeepPotAPdNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_PADDLE) { + if (NOT BUILD_PADDLE) { GTEST_SKIP() << "Skip because Paddle support is not enabled."; } std::string file_name = "../../tests/infer/deeppot_sea.json"; diff --git a/source/api_cc/tests/test_deeppot_pt.cc b/source/api_cc/tests/test_deeppot_pt.cc index ad7fa36c98..b098b6ddbe 100644 --- a/source/api_cc/tests/test_deeppot_pt.cc +++ b/source/api_cc/tests/test_deeppot_pt.cc @@ -54,7 +54,7 @@ class TestInferDeepPotAPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } std::string file_name = "../../tests/infer/deeppot_sea.pth"; @@ -573,7 +573,7 @@ class TestInferDeepPotAPtNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } std::string file_name = "../../tests/infer/deeppot_sea.pth"; diff --git a/source/api_cc/tests/test_deeppot_r.cc b/source/api_cc/tests/test_deeppot_r.cc index 80b8732c5f..490b9dbc16 100644 --- a/source/api_cc/tests/test_deeppot_r.cc +++ b/source/api_cc/tests/test_deeppot_r.cc @@ -70,7 +70,7 @@ class TestInferDeepPotR : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot-r.pbtxt"; @@ -542,7 +542,7 @@ class TestInferDeepPotRNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deeppot-r.pbtxt"; diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index 9be37325f6..c1b9987da2 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -41,7 +41,7 @@ class TestInferDeepSpin : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; @@ -171,7 +171,7 @@ class TestInferDeepSpinNopbc : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; diff --git a/source/api_cc/tests/test_deepspin_model_devi.cc b/source/api_cc/tests/test_deepspin_model_devi.cc index a08c81ed32..8d6a82993a 100644 --- a/source/api_cc/tests/test_deepspin_model_devi.cc +++ b/source/api_cc/tests/test_deepspin_model_devi.cc @@ -30,7 +30,7 @@ class TestInferDeepSpinModeDevi : public ::testing::Test { deepmd::DeepSpinModelDevi dp_md; void SetUp() override { - if(NOT BUILD_PYTORCH) { + if (NOT BUILD_PYTORCH) { GTEST_SKIP() << "Skip because PyTorch support is not enabled."; } { diff --git a/source/api_cc/tests/test_dipolecharge.cc b/source/api_cc/tests/test_dipolecharge.cc index 50164acc3f..9be0590fec 100644 --- a/source/api_cc/tests/test_dipolecharge.cc +++ b/source/api_cc/tests/test_dipolecharge.cc @@ -59,7 +59,7 @@ class TestDipoleCharge : public ::testing::Test { deepmd::DipoleChargeModifier dm; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/dipolecharge_e.pbtxt"; diff --git a/source/api_cc/tests/test_mixed_type.cc b/source/api_cc/tests/test_mixed_type.cc index cb5e33309c..1328bc1ed4 100644 --- a/source/api_cc/tests/test_mixed_type.cc +++ b/source/api_cc/tests/test_mixed_type.cc @@ -30,7 +30,7 @@ class TestInferMixedType : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/virtual_type.pbtxt"; @@ -140,7 +140,7 @@ class TestInferVirtualType : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if(NOT BUILD_TENSORFLOW) { + if (NOT BUILD_TENSORFLOW) { GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; } std::string file_name = "../../tests/infer/virtual_type.pbtxt"; diff --git a/source/api_cc/tests/test_read_file_to_string.cc b/source/api_cc/tests/test_read_file_to_string.cc index 27c5e7355b..dffdd2e690 100644 --- a/source/api_cc/tests/test_read_file_to_string.cc +++ b/source/api_cc/tests/test_read_file_to_string.cc @@ -13,9 +13,9 @@ #include "common.h" TEST(TestReadFileToString, readfiletostring) { - if(NOT BUILD_TENSORFLOW) { - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + if (NOT BUILD_TENSORFLOW) { + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; + } std::string file_content; deepmd::read_file_to_string("../../tests/infer/deeppot.txt", file_content); diff --git a/source/lmp/tests/test_deeptensor.py b/source/lmp/tests/test_deeptensor.py index 35ed84d553..d2c07d5d3d 100644 --- a/source/lmp/tests/test_deeptensor.py +++ b/source/lmp/tests/test_deeptensor.py @@ -66,7 +66,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) # TODO # write_lmp_data(box, coord, type_HO, data_type_map_file) diff --git a/source/lmp/tests/test_dplr.py b/source/lmp/tests/test_dplr.py index 49a6c6de76..403a75c547 100644 --- a/source/lmp/tests/test_dplr.py +++ b/source/lmp/tests/test_dplr.py @@ -271,7 +271,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data_full( box, coord, mol_list, type_OH, charge, data_file, bond_list, mass_list ) diff --git a/source/lmp/tests/test_lammps.py b/source/lmp/tests/test_lammps.py index 4a5eb72784..884e7be259 100644 --- a/source/lmp/tests/test_lammps.py +++ b/source/lmp/tests/test_lammps.py @@ -230,7 +230,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_3types.py b/source/lmp/tests/test_lammps_3types.py index 82d7ea63a5..c8b9e9b7a9 100644 --- a/source/lmp/tests/test_lammps_3types.py +++ b/source/lmp/tests/test_lammps_3types.py @@ -253,7 +253,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) diff --git a/source/lmp/tests/test_lammps_dpa_jax.py b/source/lmp/tests/test_lammps_dpa_jax.py index aed4c48d5e..d7099c72c6 100644 --- a/source/lmp/tests/test_lammps_dpa_jax.py +++ b/source/lmp/tests/test_lammps_dpa_jax.py @@ -228,7 +228,10 @@ def setup_module(): - pytest.skipIf(os.environ.get("ENABLE_JAX", "1") != "1", "Skip test because JAX support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_JAX", "1") != "1", + "Skip test because JAX support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_dpa_pt.py b/source/lmp/tests/test_lammps_dpa_pt.py index 13c0831079..b8d66ec026 100644 --- a/source/lmp/tests/test_lammps_dpa_pt.py +++ b/source/lmp/tests/test_lammps_dpa_pt.py @@ -226,7 +226,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_PYTORCH", "1") != "1", + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py index fcddf61219..030800dd8c 100644 --- a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py +++ b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py @@ -224,7 +224,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_PYTORCH", "1") != "1", + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_dpa_sel_pt.py b/source/lmp/tests/test_lammps_dpa_sel_pt.py index 6c8dd43e49..250ff06f2c 100644 --- a/source/lmp/tests/test_lammps_dpa_sel_pt.py +++ b/source/lmp/tests/test_lammps_dpa_sel_pt.py @@ -229,7 +229,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_PYTORCH", "1") != "1", + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_faparam.py b/source/lmp/tests/test_lammps_faparam.py index 8ef6f6afc2..e8fa89673a 100644 --- a/source/lmp/tests/test_lammps_faparam.py +++ b/source/lmp/tests/test_lammps_faparam.py @@ -140,7 +140,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) diff --git a/source/lmp/tests/test_lammps_jax.py b/source/lmp/tests/test_lammps_jax.py index b6deb67bcd..5273be8933 100644 --- a/source/lmp/tests/test_lammps_jax.py +++ b/source/lmp/tests/test_lammps_jax.py @@ -228,7 +228,10 @@ def setup_module(): - pytest.skipIf(os.environ.get("ENABLE_JAX", "1") != "1", "Skip test because JAX support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_JAX", "1") != "1", + "Skip test because JAX support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_pd.py b/source/lmp/tests/test_lammps_pd.py index b9073fefb9..12ccd4655d 100644 --- a/source/lmp/tests/test_lammps_pd.py +++ b/source/lmp/tests/test_lammps_pd.py @@ -229,7 +229,10 @@ def setup_module(): - pytest.skipIf(os.environ.get("ENABLE_PADDLE", "1") != "1", "Skip test because Paddle support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_PADDLE", "1") != "1", + "Skip test because Paddle support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_pt.py b/source/lmp/tests/test_lammps_pt.py index 15f3b9b266..abca398352 100644 --- a/source/lmp/tests/test_lammps_pt.py +++ b/source/lmp/tests/test_lammps_pt.py @@ -226,7 +226,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_PYTORCH", "1") != "1", + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_spin.py b/source/lmp/tests/test_lammps_spin.py index b5673adfce..99617f873a 100644 --- a/source/lmp/tests/test_lammps_spin.py +++ b/source/lmp/tests/test_lammps_spin.py @@ -100,7 +100,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/lmp/tests/test_lammps_spin_nopbc.py b/source/lmp/tests/test_lammps_spin_nopbc.py index 09ee84cf89..3389c8f5fa 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc.py +++ b/source/lmp/tests/test_lammps_spin_nopbc.py @@ -99,7 +99,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/lmp/tests/test_lammps_spin_nopbc_pt.py b/source/lmp/tests/test_lammps_spin_nopbc_pt.py index a7dd06938c..7d8e4f3a51 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc_pt.py +++ b/source/lmp/tests/test_lammps_spin_nopbc_pt.py @@ -96,7 +96,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_PYTORCH", "1") != "1", + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index 215f523523..5131c6236b 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -96,7 +96,10 @@ def setup_module() -> None: - pytest.skipIf(os.environ.get("ENABLE_PYTORCH", "1") != "1", "Skip test because PyTorch support is not enabled.") + pytest.skipIf( + os.environ.get("ENABLE_PYTORCH", "1") != "1", + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/tests/__init__.py b/source/tests/__init__.py index e1b623ee0d..e0c557c67f 100644 --- a/source/tests/__init__.py +++ b/source/tests/__init__.py @@ -3,5 +3,5 @@ import os if os.environ.get("DP_CI_IMPORT_PADDLE_BEFORE_TF", "0") == "1": - import paddle as _ # noqa: F401 + import paddle as _ import tensorflow as _ # noqa: F401 From e259d57bedf28eeeb00d9a64d62807902c3dcf1e Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 7 Dec 2025 21:47:44 +0800 Subject: [PATCH 06/22] fix CI --- .github/workflows/test_cc.yml | 15 ++++++++++++--- source/install/test_cc_local.sh | 4 ++-- 2 files changed, 14 insertions(+), 5 deletions(-) diff --git a/.github/workflows/test_cc.yml b/.github/workflows/test_cc.yml index c2ab2be1d9..9fb3e59bf8 100644 --- a/.github/workflows/test_cc.yml +++ b/.github/workflows/test_cc.yml @@ -17,12 +17,21 @@ jobs: runs-on: ubuntu-22.04 strategy: matrix: - check_memleak: [true, false] include: - - enable_tensorflow: true + - check_memleak: true + enable_tensorflow: true enable_pytorch: true enable_paddle: false - - enable_tensorflow: false + - check_memleak: true + enable_tensorflow: false + enable_pytorch: false + enable_paddle: true + - check_memleak: false + enable_tensorflow: true + enable_pytorch: true + enable_paddle: false + - check_memleak: false + enable_tensorflow: false enable_pytorch: false enable_paddle: true steps: diff --git a/source/install/test_cc_local.sh b/source/install/test_cc_local.sh index 065ad4280f..4dcecb9d46 100755 --- a/source/install/test_cc_local.sh +++ b/source/install/test_cc_local.sh @@ -24,8 +24,8 @@ cmake \ -D ENABLE_PYTORCH=${ENABLE_PYTORCH:-TRUE} \ -D ENABLE_PADDLE=${ENABLE_PADDLE:-TRUE} \ -D INSTALL_TENSORFLOW=FALSE \ - -D USE_TF_PYTHON_LIBS=TRUE \ - -D USE_PT_PYTHON_LIBS=TRUE \ + -D USE_TF_PYTHON_LIBS=${ENABLE_TENSORFLOW:-TRUE} \ + -D USE_PT_PYTHON_LIBS=${ENABLE_PYTORCH:-TRUE} \ -D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \ -D BUILD_TESTING:BOOL=TRUE \ -D LAMMPS_VERSION=stable_22Jul2025_update2 \ From 38d9a49b507d9650b728ee6e8da0356693d6ad2c Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 7 Dec 2025 22:01:56 +0800 Subject: [PATCH 07/22] fix ifndef --- source/api_c/tests/test_deepdipole_hpp.cc | 4 ++-- source/api_c/tests/test_deeppolar_hpp.cc | 8 ++++---- .../tests/test_deeppot_a_fparam_aparam.cc | 8 ++++---- .../test_deeppot_a_fparam_aparam_nframes.cc | 8 ++++---- source/api_c/tests/test_deeppot_a_hpp.cc | 8 ++++---- .../api_c/tests/test_deeppot_a_nframes_hpp.cc | 8 ++++---- .../test_deeppot_model_devi_fparam_aparam.cc | 4 ++-- .../tests/test_deeppot_model_devi_hpp.cc | 8 ++++---- source/api_c/tests/test_deepspin_a.cc | 8 ++++---- source/api_c/tests/test_deepspin_a_hpp.cc | 8 ++++---- .../tests/test_deepspin_model_devi_hpp.cc | 4 ++-- source/api_c/tests/test_dipolecharge.cc | 4 ++-- source/api_c/tests/test_mixed_type.cc | 4 ++-- .../api_c/tests/test_read_file_to_string.cc | 8 ++++---- source/api_cc/tests/test_deepdipole.cc | 4 ++-- source/api_cc/tests/test_deepdipole_pt.cc | 4 ++-- source/api_cc/tests/test_deepmd_exception.cc | 20 +++++++++---------- source/api_cc/tests/test_deeppolar.cc | 8 ++++---- source/api_cc/tests/test_deeppot_a.cc | 8 ++++---- .../tests/test_deeppot_a_fparam_aparam.cc | 4 ++-- .../test_deeppot_a_fparam_aparam_nframes.cc | 8 ++++---- .../tests/test_deeppot_a_fparam_aparam_pt.cc | 4 ++-- source/api_cc/tests/test_deeppot_a_nframes.cc | 8 ++++---- source/api_cc/tests/test_deeppot_dpa_pt.cc | 8 ++++---- .../api_cc/tests/test_deeppot_dpa_pt_spin.cc | 8 ++++---- source/api_cc/tests/test_deeppot_jax.cc | 4 ++-- .../api_cc/tests/test_deeppot_model_devi.cc | 8 ++++---- .../test_deeppot_model_devi_fparam_aparam.cc | 4 ++-- source/api_cc/tests/test_deeppot_pd.cc | 8 ++++---- source/api_cc/tests/test_deeppot_pt.cc | 8 ++++---- source/api_cc/tests/test_deeppot_r.cc | 8 ++++---- source/api_cc/tests/test_deeppot_tf_spin.cc | 8 ++++---- .../api_cc/tests/test_deepspin_model_devi.cc | 4 ++-- source/api_cc/tests/test_dipolecharge.cc | 4 ++-- source/api_cc/tests/test_mixed_type.cc | 8 ++++---- .../api_cc/tests/test_read_file_to_string.cc | 4 ++-- 36 files changed, 122 insertions(+), 122 deletions(-) diff --git a/source/api_c/tests/test_deepdipole_hpp.cc b/source/api_c/tests/test_deepdipole_hpp.cc index 93364cb96c..92133958ac 100644 --- a/source/api_c/tests/test_deepdipole_hpp.cc +++ b/source/api_c/tests/test_deepdipole_hpp.cc @@ -221,9 +221,9 @@ class TestInferDeepDipoleNew : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deepdipole_new.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepdipole_new.pbtxt", "deepdipole_new.pb"); diff --git a/source/api_c/tests/test_deeppolar_hpp.cc b/source/api_c/tests/test_deeppolar_hpp.cc index 46455671aa..f61d846a60 100644 --- a/source/api_c/tests/test_deeppolar_hpp.cc +++ b/source/api_c/tests/test_deeppolar_hpp.cc @@ -32,9 +32,9 @@ class TestInferDeepPolar : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppolar.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppolar.pbtxt", "deeppolar.pb"); @@ -456,9 +456,9 @@ class TestInferDeepPolarNew : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppolar_new.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppolar_new.pbtxt", "deeppolar_new.pb"); diff --git a/source/api_c/tests/test_deeppot_a_fparam_aparam.cc b/source/api_c/tests/test_deeppot_a_fparam_aparam.cc index a26133d295..04431e7a4f 100644 --- a/source/api_c/tests/test_deeppot_a_fparam_aparam.cc +++ b/source/api_c/tests/test_deeppot_a_fparam_aparam.cc @@ -72,9 +72,9 @@ class TestInferDeepPotAFParamAParam : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "fparam_aparam.pb"); @@ -397,9 +397,9 @@ class TestInferAParamNAll : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/pairwise_dprc.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "pairwise_dprc.pb"); dp.init("pairwise_dprc.pb"); diff --git a/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc b/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc index 3a082923cf..259790249c 100644 --- a/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc +++ b/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc @@ -116,9 +116,9 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); @@ -760,9 +760,9 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); diff --git a/source/api_c/tests/test_deeppot_a_hpp.cc b/source/api_c/tests/test_deeppot_a_hpp.cc index d5a0e9ff67..41a2ad4731 100644 --- a/source/api_c/tests/test_deeppot_a_hpp.cc +++ b/source/api_c/tests/test_deeppot_a_hpp.cc @@ -66,9 +66,9 @@ class TestInferDeepPotAHPP : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -560,9 +560,9 @@ class TestInferDeepPotANoPbcHPP : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_c/tests/test_deeppot_a_nframes_hpp.cc b/source/api_c/tests/test_deeppot_a_nframes_hpp.cc index 0e681200df..fcf9927d4c 100644 --- a/source/api_c/tests/test_deeppot_a_nframes_hpp.cc +++ b/source/api_c/tests/test_deeppot_a_nframes_hpp.cc @@ -109,9 +109,9 @@ class TestInferDeepPotANFrames : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -722,9 +722,9 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc b/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc index 97a349cc57..889bfb1b04 100644 --- a/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc +++ b/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc @@ -30,9 +30,9 @@ class TestInferDeepPotModeDeviFparamAparam : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif { std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", diff --git a/source/api_c/tests/test_deeppot_model_devi_hpp.cc b/source/api_c/tests/test_deeppot_model_devi_hpp.cc index 40b2c6e887..bec820418d 100644 --- a/source/api_c/tests/test_deeppot_model_devi_hpp.cc +++ b/source/api_c/tests/test_deeppot_model_devi_hpp.cc @@ -24,9 +24,9 @@ class TestInferDeepPotModeDevi : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", @@ -77,9 +77,9 @@ class TestInferDeepPotModeDeviPython : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index c43b419afb..d63b2650a8 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -56,9 +56,9 @@ class TestInferDeepSpinA : public ::testing::Test { DP_DeepSpin* dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); @@ -239,9 +239,9 @@ class TestInferDeepSpinANoPBC : public ::testing::Test { DP_DeepSpin* dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); diff --git a/source/api_c/tests/test_deepspin_a_hpp.cc b/source/api_c/tests/test_deepspin_a_hpp.cc index eb9459775e..1c6a7735d9 100644 --- a/source/api_c/tests/test_deepspin_a_hpp.cc +++ b/source/api_c/tests/test_deepspin_a_hpp.cc @@ -56,9 +56,9 @@ class TestInferDeepSpinAHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); @@ -211,9 +211,9 @@ class TestInferDeepSpinANoPbcHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); diff --git a/source/api_c/tests/test_deepspin_model_devi_hpp.cc b/source/api_c/tests/test_deepspin_model_devi_hpp.cc index 68cfc741bb..722aa9b34f 100644 --- a/source/api_c/tests/test_deepspin_model_devi_hpp.cc +++ b/source/api_c/tests/test_deepspin_model_devi_hpp.cc @@ -26,9 +26,9 @@ class TestInferDeepSpinModeDevi : public ::testing::Test { deepmd::hpp::DeepSpinModelDevi dp_md; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif { dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); } diff --git a/source/api_c/tests/test_dipolecharge.cc b/source/api_c/tests/test_dipolecharge.cc index b86aeb1561..44a625451f 100644 --- a/source/api_c/tests/test_dipolecharge.cc +++ b/source/api_c/tests/test_dipolecharge.cc @@ -54,9 +54,9 @@ class TestDipoleCharge : public ::testing::Test { deepmd::hpp::DipoleChargeModifier dm; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/dipolecharge_e.pbtxt"; std::string model = "dipolecharge_e.pb"; deepmd::hpp::convert_pbtxt_to_pb(file_name, model); diff --git a/source/api_c/tests/test_mixed_type.cc b/source/api_c/tests/test_mixed_type.cc index 76ae97cff2..62a9dce7cc 100644 --- a/source/api_c/tests/test_mixed_type.cc +++ b/source/api_c/tests/test_mixed_type.cc @@ -29,9 +29,9 @@ class TestInferMixedType : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/virtual_type.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt", "virtual_type.pb"); diff --git a/source/api_c/tests/test_read_file_to_string.cc b/source/api_c/tests/test_read_file_to_string.cc index 067d0df2b7..cf7acddd2d 100644 --- a/source/api_c/tests/test_read_file_to_string.cc +++ b/source/api_c/tests/test_read_file_to_string.cc @@ -13,9 +13,9 @@ #include "deepmd.hpp" TEST(TestReadFileToString, readfiletostring) { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_content; deepmd::hpp::read_file_to_string("../../tests/infer/deeppot.txt", file_content); @@ -29,9 +29,9 @@ TEST(TestReadFileToString, readfiletostring) { } TEST(TestReadFileToString, readfiletostringerr) { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_content; EXPECT_THROW( { diff --git a/source/api_cc/tests/test_deepdipole.cc b/source/api_cc/tests/test_deepdipole.cc index 047d5adc04..53de4717ce 100644 --- a/source/api_cc/tests/test_deepdipole.cc +++ b/source/api_cc/tests/test_deepdipole.cc @@ -225,9 +225,9 @@ class TestInferDeepDipoleNew : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deepdipole_new.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deepdipole_new.pbtxt", "deepdipole_new.pb"); diff --git a/source/api_cc/tests/test_deepdipole_pt.cc b/source/api_cc/tests/test_deepdipole_pt.cc index 443bc45627..0508e7a471 100644 --- a/source/api_cc/tests/test_deepdipole_pt.cc +++ b/source/api_cc/tests/test_deepdipole_pt.cc @@ -53,9 +53,9 @@ class TestInferDeepTensorPt : public ::testing::Test { deepmd::DeepTensor dt; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deepdipole_pt.pth"; dt.init(file_name); }; diff --git a/source/api_cc/tests/test_deepmd_exception.cc b/source/api_cc/tests/test_deepmd_exception.cc index 4853ba749c..edf5937225 100644 --- a/source/api_cc/tests/test_deepmd_exception.cc +++ b/source/api_cc/tests/test_deepmd_exception.cc @@ -24,40 +24,40 @@ TEST(TestDeepmdException, deepmdexception) { } TEST(TestDeepmdException, deepmdexception_nofile_deeppot) { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif ASSERT_THROW(deepmd::DeepPot("_no_such_file.pb"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeppot_pt) { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif ASSERT_THROW(deepmd::DeepPot("_no_such_file.pth"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeppotmodeldevi) { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif ASSERT_THROW( deepmd::DeepPotModelDevi({"_no_such_file.pb", "_no_such_file.pb"}), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeptensor) { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif ASSERT_THROW(deepmd::DeepTensor("_no_such_file.pb"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_dipolechargemodifier) { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif ASSERT_THROW(deepmd::DipoleChargeModifier("_no_such_file.pb"), deepmd::deepmd_exception); } diff --git a/source/api_cc/tests/test_deeppolar.cc b/source/api_cc/tests/test_deeppolar.cc index 7a063dca67..508c4b56c1 100644 --- a/source/api_cc/tests/test_deeppolar.cc +++ b/source/api_cc/tests/test_deeppolar.cc @@ -36,9 +36,9 @@ class TestInferDeepPolar : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppolar.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppolar.pbtxt", "deeppolar.pb"); @@ -460,9 +460,9 @@ class TestInferDeepPolarNew : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppolar_new.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppolar_new.pbtxt", "deeppolar_new.pb"); diff --git a/source/api_cc/tests/test_deeppot_a.cc b/source/api_cc/tests/test_deeppot_a.cc index 93c7a7c6b9..0574610868 100644 --- a/source/api_cc/tests/test_deeppot_a.cc +++ b/source/api_cc/tests/test_deeppot_a.cc @@ -70,9 +70,9 @@ class TestInferDeepPotA : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -610,9 +610,9 @@ class TestInferDeepPotANoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc index 7d6054ec71..6a33537d9d 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc @@ -73,9 +73,9 @@ class TestInferDeepPotAFParamAParam : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb(file_name, "fparam_aparam.pb"); diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc index 60b3ef5dca..f19157bf57 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc @@ -117,9 +117,9 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); @@ -761,9 +761,9 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc index ff282b4ecd..ccc12982ba 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc @@ -77,9 +77,9 @@ class TestInferDeepPotAFParamAParamPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif dp.init("../../tests/infer/fparam_aparam.pth"); natoms = expected_e.size(); diff --git a/source/api_cc/tests/test_deeppot_a_nframes.cc b/source/api_cc/tests/test_deeppot_a_nframes.cc index 3eb2c45f98..ce19b5d2f6 100644 --- a/source/api_cc/tests/test_deeppot_a_nframes.cc +++ b/source/api_cc/tests/test_deeppot_a_nframes.cc @@ -113,9 +113,9 @@ class TestInferDeepPotANFrames : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -726,9 +726,9 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_cc/tests/test_deeppot_dpa_pt.cc b/source/api_cc/tests/test_deeppot_dpa_pt.cc index 601ec3b84a..13d0793983 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt.cc @@ -77,9 +77,9 @@ class TestInferDeepPotDpaPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif dp.init("../../tests/infer/deeppot_dpa.pth"); natoms = expected_e.size(); @@ -227,9 +227,9 @@ class TestInferDeepPotDpaPtNopbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif dp.init("../../tests/infer/deeppot_dpa.pth"); natoms = expected_e.size(); diff --git a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc index 1e0db0b200..950ed89b23 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc @@ -85,9 +85,9 @@ class TestInferDeepSpinDpaPt : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); @@ -251,9 +251,9 @@ class TestInferDeepSpinDpaPtNopbc : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); diff --git a/source/api_cc/tests/test_deeppot_jax.cc b/source/api_cc/tests/test_deeppot_jax.cc index 7692f52a46..51f2340750 100644 --- a/source/api_cc/tests/test_deeppot_jax.cc +++ b/source/api_cc/tests/test_deeppot_jax.cc @@ -69,9 +69,9 @@ class TestInferDeepPotAJAX : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_JAX) { + #ifndef BUILD_JAX GTEST_SKIP() << "Skip because JAX support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot_sea.savedmodel"; dp.init(file_name); diff --git a/source/api_cc/tests/test_deeppot_model_devi.cc b/source/api_cc/tests/test_deeppot_model_devi.cc index 542db09679..555ffd3047 100644 --- a/source/api_cc/tests/test_deeppot_model_devi.cc +++ b/source/api_cc/tests/test_deeppot_model_devi.cc @@ -28,9 +28,9 @@ class TestInferDeepPotModeDevi : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", @@ -81,9 +81,9 @@ class TestInferDeepPotModeDeviPython : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", diff --git a/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc b/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc index 37dd8467f5..07bc002a11 100644 --- a/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc +++ b/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc @@ -31,9 +31,9 @@ class TestInferDeepPotModeDeviFparamAparam : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif { std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", diff --git a/source/api_cc/tests/test_deeppot_pd.cc b/source/api_cc/tests/test_deeppot_pd.cc index a0a88d3a48..7742e034d0 100644 --- a/source/api_cc/tests/test_deeppot_pd.cc +++ b/source/api_cc/tests/test_deeppot_pd.cc @@ -61,9 +61,9 @@ class TestInferDeepPotAPd : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_PADDLE) { + #ifndef BUILD_PADDLE GTEST_SKIP() << "Skip because Paddle support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot_sea.json"; dp.init(file_name); @@ -581,9 +581,9 @@ class TestInferDeepPotAPdNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_PADDLE) { + #ifndef BUILD_PADDLE GTEST_SKIP() << "Skip because Paddle support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot_sea.json"; dp.init(file_name); diff --git a/source/api_cc/tests/test_deeppot_pt.cc b/source/api_cc/tests/test_deeppot_pt.cc index b098b6ddbe..23bd527bf5 100644 --- a/source/api_cc/tests/test_deeppot_pt.cc +++ b/source/api_cc/tests/test_deeppot_pt.cc @@ -54,9 +54,9 @@ class TestInferDeepPotAPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot_sea.pth"; dp.init(file_name); @@ -573,9 +573,9 @@ class TestInferDeepPotAPtNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot_sea.pth"; dp.init(file_name); diff --git a/source/api_cc/tests/test_deeppot_r.cc b/source/api_cc/tests/test_deeppot_r.cc index 490b9dbc16..28b95f163b 100644 --- a/source/api_cc/tests/test_deeppot_r.cc +++ b/source/api_cc/tests/test_deeppot_r.cc @@ -70,9 +70,9 @@ class TestInferDeepPotR : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot-r.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot-r.pbtxt", "deeppot.pb"); @@ -542,9 +542,9 @@ class TestInferDeepPotRNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deeppot-r.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot-r.pbtxt", "deeppot.pb"); diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index c1b9987da2..57d8e73a0b 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -41,9 +41,9 @@ class TestInferDeepSpin : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", "deepspin_nlist.pb"); @@ -171,9 +171,9 @@ class TestInferDeepSpinNopbc : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", "deepspin_nlist.pb"); diff --git a/source/api_cc/tests/test_deepspin_model_devi.cc b/source/api_cc/tests/test_deepspin_model_devi.cc index 8d6a82993a..7e499ae20d 100644 --- a/source/api_cc/tests/test_deepspin_model_devi.cc +++ b/source/api_cc/tests/test_deepspin_model_devi.cc @@ -30,9 +30,9 @@ class TestInferDeepSpinModeDevi : public ::testing::Test { deepmd::DeepSpinModelDevi dp_md; void SetUp() override { - if (NOT BUILD_PYTORCH) { + #ifndef BUILD_PYTORCH GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - } + #endif { dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); } diff --git a/source/api_cc/tests/test_dipolecharge.cc b/source/api_cc/tests/test_dipolecharge.cc index 9be0590fec..3a22ccde59 100644 --- a/source/api_cc/tests/test_dipolecharge.cc +++ b/source/api_cc/tests/test_dipolecharge.cc @@ -59,9 +59,9 @@ class TestDipoleCharge : public ::testing::Test { deepmd::DipoleChargeModifier dm; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/dipolecharge_e.pbtxt"; std::string model = "dipolecharge_e.pb"; deepmd::convert_pbtxt_to_pb(file_name, model); diff --git a/source/api_cc/tests/test_mixed_type.cc b/source/api_cc/tests/test_mixed_type.cc index 1328bc1ed4..0ef7be4558 100644 --- a/source/api_cc/tests/test_mixed_type.cc +++ b/source/api_cc/tests/test_mixed_type.cc @@ -30,9 +30,9 @@ class TestInferMixedType : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/virtual_type.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt", "virtual_type.pb"); @@ -140,9 +140,9 @@ class TestInferVirtualType : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_name = "../../tests/infer/virtual_type.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt", "virtual_type.pb"); diff --git a/source/api_cc/tests/test_read_file_to_string.cc b/source/api_cc/tests/test_read_file_to_string.cc index dffdd2e690..0b2b1f5f27 100644 --- a/source/api_cc/tests/test_read_file_to_string.cc +++ b/source/api_cc/tests/test_read_file_to_string.cc @@ -13,9 +13,9 @@ #include "common.h" TEST(TestReadFileToString, readfiletostring) { - if (NOT BUILD_TENSORFLOW) { + #ifndef BUILD_TENSORFLOW GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - } + #endif std::string file_content; deepmd::read_file_to_string("../../tests/infer/deeppot.txt", file_content); From 2873318ff3f4c91eb8908d5d96751165d50a0e79 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 7 Dec 2025 14:03:47 +0000 Subject: [PATCH 08/22] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/api_c/tests/test_deepdipole_hpp.cc | 6 ++-- source/api_c/tests/test_deeppolar_hpp.cc | 12 ++++---- .../tests/test_deeppot_a_fparam_aparam.cc | 12 ++++---- .../test_deeppot_a_fparam_aparam_nframes.cc | 12 ++++---- source/api_c/tests/test_deeppot_a_hpp.cc | 12 ++++---- .../api_c/tests/test_deeppot_a_nframes_hpp.cc | 12 ++++---- .../test_deeppot_model_devi_fparam_aparam.cc | 6 ++-- .../tests/test_deeppot_model_devi_hpp.cc | 12 ++++---- source/api_c/tests/test_deepspin_a.cc | 12 ++++---- source/api_c/tests/test_deepspin_a_hpp.cc | 12 ++++---- .../tests/test_deepspin_model_devi_hpp.cc | 6 ++-- source/api_c/tests/test_dipolecharge.cc | 6 ++-- source/api_c/tests/test_mixed_type.cc | 6 ++-- .../api_c/tests/test_read_file_to_string.cc | 12 ++++---- source/api_cc/tests/test_deepdipole.cc | 6 ++-- source/api_cc/tests/test_deepdipole_pt.cc | 6 ++-- source/api_cc/tests/test_deepmd_exception.cc | 30 +++++++++---------- source/api_cc/tests/test_deeppolar.cc | 12 ++++---- source/api_cc/tests/test_deeppot_a.cc | 12 ++++---- .../tests/test_deeppot_a_fparam_aparam.cc | 6 ++-- .../test_deeppot_a_fparam_aparam_nframes.cc | 12 ++++---- .../tests/test_deeppot_a_fparam_aparam_pt.cc | 6 ++-- source/api_cc/tests/test_deeppot_a_nframes.cc | 12 ++++---- source/api_cc/tests/test_deeppot_dpa_pt.cc | 12 ++++---- .../api_cc/tests/test_deeppot_dpa_pt_spin.cc | 12 ++++---- source/api_cc/tests/test_deeppot_jax.cc | 6 ++-- .../api_cc/tests/test_deeppot_model_devi.cc | 12 ++++---- .../test_deeppot_model_devi_fparam_aparam.cc | 6 ++-- source/api_cc/tests/test_deeppot_pd.cc | 12 ++++---- source/api_cc/tests/test_deeppot_pt.cc | 12 ++++---- source/api_cc/tests/test_deeppot_r.cc | 12 ++++---- source/api_cc/tests/test_deeppot_tf_spin.cc | 12 ++++---- .../api_cc/tests/test_deepspin_model_devi.cc | 6 ++-- source/api_cc/tests/test_dipolecharge.cc | 6 ++-- source/api_cc/tests/test_mixed_type.cc | 12 ++++---- .../api_cc/tests/test_read_file_to_string.cc | 6 ++-- 36 files changed, 183 insertions(+), 183 deletions(-) diff --git a/source/api_c/tests/test_deepdipole_hpp.cc b/source/api_c/tests/test_deepdipole_hpp.cc index 92133958ac..1ffa1fd31c 100644 --- a/source/api_c/tests/test_deepdipole_hpp.cc +++ b/source/api_c/tests/test_deepdipole_hpp.cc @@ -221,9 +221,9 @@ class TestInferDeepDipoleNew : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deepdipole_new.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepdipole_new.pbtxt", "deepdipole_new.pb"); diff --git a/source/api_c/tests/test_deeppolar_hpp.cc b/source/api_c/tests/test_deeppolar_hpp.cc index f61d846a60..5e68b23bb4 100644 --- a/source/api_c/tests/test_deeppolar_hpp.cc +++ b/source/api_c/tests/test_deeppolar_hpp.cc @@ -32,9 +32,9 @@ class TestInferDeepPolar : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppolar.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppolar.pbtxt", "deeppolar.pb"); @@ -456,9 +456,9 @@ class TestInferDeepPolarNew : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppolar_new.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppolar_new.pbtxt", "deeppolar_new.pb"); diff --git a/source/api_c/tests/test_deeppot_a_fparam_aparam.cc b/source/api_c/tests/test_deeppot_a_fparam_aparam.cc index 04431e7a4f..635b47fe51 100644 --- a/source/api_c/tests/test_deeppot_a_fparam_aparam.cc +++ b/source/api_c/tests/test_deeppot_a_fparam_aparam.cc @@ -72,9 +72,9 @@ class TestInferDeepPotAFParamAParam : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "fparam_aparam.pb"); @@ -397,9 +397,9 @@ class TestInferAParamNAll : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/pairwise_dprc.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "pairwise_dprc.pb"); dp.init("pairwise_dprc.pb"); diff --git a/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc b/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc index 259790249c..2279ad2f66 100644 --- a/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc +++ b/source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc @@ -116,9 +116,9 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); @@ -760,9 +760,9 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); diff --git a/source/api_c/tests/test_deeppot_a_hpp.cc b/source/api_c/tests/test_deeppot_a_hpp.cc index 41a2ad4731..3adb47bdf9 100644 --- a/source/api_c/tests/test_deeppot_a_hpp.cc +++ b/source/api_c/tests/test_deeppot_a_hpp.cc @@ -66,9 +66,9 @@ class TestInferDeepPotAHPP : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -560,9 +560,9 @@ class TestInferDeepPotANoPbcHPP : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_c/tests/test_deeppot_a_nframes_hpp.cc b/source/api_c/tests/test_deeppot_a_nframes_hpp.cc index fcf9927d4c..bee0546bfc 100644 --- a/source/api_c/tests/test_deeppot_a_nframes_hpp.cc +++ b/source/api_c/tests/test_deeppot_a_nframes_hpp.cc @@ -109,9 +109,9 @@ class TestInferDeepPotANFrames : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -722,9 +722,9 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc b/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc index 889bfb1b04..550259b42d 100644 --- a/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc +++ b/source/api_c/tests/test_deeppot_model_devi_fparam_aparam.cc @@ -30,9 +30,9 @@ class TestInferDeepPotModeDeviFparamAparam : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif { std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", diff --git a/source/api_c/tests/test_deeppot_model_devi_hpp.cc b/source/api_c/tests/test_deeppot_model_devi_hpp.cc index bec820418d..2a8242f99f 100644 --- a/source/api_c/tests/test_deeppot_model_devi_hpp.cc +++ b/source/api_c/tests/test_deeppot_model_devi_hpp.cc @@ -24,9 +24,9 @@ class TestInferDeepPotModeDevi : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", @@ -77,9 +77,9 @@ class TestInferDeepPotModeDeviPython : public ::testing::Test { deepmd::hpp::DeepPotModelDevi dp_md; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index d63b2650a8..b28b4324c4 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -56,9 +56,9 @@ class TestInferDeepSpinA : public ::testing::Test { DP_DeepSpin* dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); @@ -239,9 +239,9 @@ class TestInferDeepSpinANoPBC : public ::testing::Test { DP_DeepSpin* dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); diff --git a/source/api_c/tests/test_deepspin_a_hpp.cc b/source/api_c/tests/test_deepspin_a_hpp.cc index 1c6a7735d9..c65a89a45f 100644 --- a/source/api_c/tests/test_deepspin_a_hpp.cc +++ b/source/api_c/tests/test_deepspin_a_hpp.cc @@ -56,9 +56,9 @@ class TestInferDeepSpinAHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); @@ -211,9 +211,9 @@ class TestInferDeepSpinANoPbcHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); diff --git a/source/api_c/tests/test_deepspin_model_devi_hpp.cc b/source/api_c/tests/test_deepspin_model_devi_hpp.cc index 722aa9b34f..19acccc6f7 100644 --- a/source/api_c/tests/test_deepspin_model_devi_hpp.cc +++ b/source/api_c/tests/test_deepspin_model_devi_hpp.cc @@ -26,9 +26,9 @@ class TestInferDeepSpinModeDevi : public ::testing::Test { deepmd::hpp::DeepSpinModelDevi dp_md; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif { dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); } diff --git a/source/api_c/tests/test_dipolecharge.cc b/source/api_c/tests/test_dipolecharge.cc index 44a625451f..647fa5c3a5 100644 --- a/source/api_c/tests/test_dipolecharge.cc +++ b/source/api_c/tests/test_dipolecharge.cc @@ -54,9 +54,9 @@ class TestDipoleCharge : public ::testing::Test { deepmd::hpp::DipoleChargeModifier dm; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/dipolecharge_e.pbtxt"; std::string model = "dipolecharge_e.pb"; deepmd::hpp::convert_pbtxt_to_pb(file_name, model); diff --git a/source/api_c/tests/test_mixed_type.cc b/source/api_c/tests/test_mixed_type.cc index 62a9dce7cc..84280f4131 100644 --- a/source/api_c/tests/test_mixed_type.cc +++ b/source/api_c/tests/test_mixed_type.cc @@ -29,9 +29,9 @@ class TestInferMixedType : public ::testing::Test { deepmd::hpp::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/virtual_type.pbtxt"; deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt", "virtual_type.pb"); diff --git a/source/api_c/tests/test_read_file_to_string.cc b/source/api_c/tests/test_read_file_to_string.cc index cf7acddd2d..bef2a28da0 100644 --- a/source/api_c/tests/test_read_file_to_string.cc +++ b/source/api_c/tests/test_read_file_to_string.cc @@ -13,9 +13,9 @@ #include "deepmd.hpp" TEST(TestReadFileToString, readfiletostring) { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_content; deepmd::hpp::read_file_to_string("../../tests/infer/deeppot.txt", file_content); @@ -29,9 +29,9 @@ TEST(TestReadFileToString, readfiletostring) { } TEST(TestReadFileToString, readfiletostringerr) { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_content; EXPECT_THROW( { diff --git a/source/api_cc/tests/test_deepdipole.cc b/source/api_cc/tests/test_deepdipole.cc index 53de4717ce..3a874d1469 100644 --- a/source/api_cc/tests/test_deepdipole.cc +++ b/source/api_cc/tests/test_deepdipole.cc @@ -225,9 +225,9 @@ class TestInferDeepDipoleNew : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deepdipole_new.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deepdipole_new.pbtxt", "deepdipole_new.pb"); diff --git a/source/api_cc/tests/test_deepdipole_pt.cc b/source/api_cc/tests/test_deepdipole_pt.cc index 0508e7a471..473f697188 100644 --- a/source/api_cc/tests/test_deepdipole_pt.cc +++ b/source/api_cc/tests/test_deepdipole_pt.cc @@ -53,9 +53,9 @@ class TestInferDeepTensorPt : public ::testing::Test { deepmd::DeepTensor dt; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif std::string file_name = "../../tests/infer/deepdipole_pt.pth"; dt.init(file_name); }; diff --git a/source/api_cc/tests/test_deepmd_exception.cc b/source/api_cc/tests/test_deepmd_exception.cc index edf5937225..d150004af1 100644 --- a/source/api_cc/tests/test_deepmd_exception.cc +++ b/source/api_cc/tests/test_deepmd_exception.cc @@ -24,40 +24,40 @@ TEST(TestDeepmdException, deepmdexception) { } TEST(TestDeepmdException, deepmdexception_nofile_deeppot) { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif ASSERT_THROW(deepmd::DeepPot("_no_such_file.pb"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeppot_pt) { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif ASSERT_THROW(deepmd::DeepPot("_no_such_file.pth"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeppotmodeldevi) { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif ASSERT_THROW( deepmd::DeepPotModelDevi({"_no_such_file.pb", "_no_such_file.pb"}), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_deeptensor) { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif ASSERT_THROW(deepmd::DeepTensor("_no_such_file.pb"), deepmd::deepmd_exception); } TEST(TestDeepmdException, deepmdexception_nofile_dipolechargemodifier) { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif ASSERT_THROW(deepmd::DipoleChargeModifier("_no_such_file.pb"), deepmd::deepmd_exception); } diff --git a/source/api_cc/tests/test_deeppolar.cc b/source/api_cc/tests/test_deeppolar.cc index 508c4b56c1..dbeb61db9f 100644 --- a/source/api_cc/tests/test_deeppolar.cc +++ b/source/api_cc/tests/test_deeppolar.cc @@ -36,9 +36,9 @@ class TestInferDeepPolar : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppolar.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppolar.pbtxt", "deeppolar.pb"); @@ -460,9 +460,9 @@ class TestInferDeepPolarNew : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppolar_new.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppolar_new.pbtxt", "deeppolar_new.pb"); diff --git a/source/api_cc/tests/test_deeppot_a.cc b/source/api_cc/tests/test_deeppot_a.cc index 0574610868..ffd2a25a5d 100644 --- a/source/api_cc/tests/test_deeppot_a.cc +++ b/source/api_cc/tests/test_deeppot_a.cc @@ -70,9 +70,9 @@ class TestInferDeepPotA : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -610,9 +610,9 @@ class TestInferDeepPotANoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc index 6a33537d9d..93efee28fe 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam.cc @@ -73,9 +73,9 @@ class TestInferDeepPotAFParamAParam : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb(file_name, "fparam_aparam.pb"); diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc index f19157bf57..e33437805c 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc @@ -117,9 +117,9 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); @@ -761,9 +761,9 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", "fparam_aparam.pb"); diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc index ccc12982ba..bc7661f671 100644 --- a/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc +++ b/source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc @@ -77,9 +77,9 @@ class TestInferDeepPotAFParamAParamPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif dp.init("../../tests/infer/fparam_aparam.pth"); natoms = expected_e.size(); diff --git a/source/api_cc/tests/test_deeppot_a_nframes.cc b/source/api_cc/tests/test_deeppot_a_nframes.cc index ce19b5d2f6..1e7c160437 100644 --- a/source/api_cc/tests/test_deeppot_a_nframes.cc +++ b/source/api_cc/tests/test_deeppot_a_nframes.cc @@ -113,9 +113,9 @@ class TestInferDeepPotANFrames : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", "deeppot.pb"); @@ -726,9 +726,9 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb(file_name, "deeppot.pb"); diff --git a/source/api_cc/tests/test_deeppot_dpa_pt.cc b/source/api_cc/tests/test_deeppot_dpa_pt.cc index 13d0793983..0de83278a9 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt.cc @@ -77,9 +77,9 @@ class TestInferDeepPotDpaPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif dp.init("../../tests/infer/deeppot_dpa.pth"); natoms = expected_e.size(); @@ -227,9 +227,9 @@ class TestInferDeepPotDpaPtNopbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif dp.init("../../tests/infer/deeppot_dpa.pth"); natoms = expected_e.size(); diff --git a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc index 950ed89b23..8b569dd707 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc @@ -85,9 +85,9 @@ class TestInferDeepSpinDpaPt : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); @@ -251,9 +251,9 @@ class TestInferDeepSpinDpaPtNopbc : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); diff --git a/source/api_cc/tests/test_deeppot_jax.cc b/source/api_cc/tests/test_deeppot_jax.cc index 51f2340750..80ddf00860 100644 --- a/source/api_cc/tests/test_deeppot_jax.cc +++ b/source/api_cc/tests/test_deeppot_jax.cc @@ -69,9 +69,9 @@ class TestInferDeepPotAJAX : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_JAX - GTEST_SKIP() << "Skip because JAX support is not enabled."; - #endif +#ifndef BUILD_JAX + GTEST_SKIP() << "Skip because JAX support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot_sea.savedmodel"; dp.init(file_name); diff --git a/source/api_cc/tests/test_deeppot_model_devi.cc b/source/api_cc/tests/test_deeppot_model_devi.cc index 555ffd3047..ea89847935 100644 --- a/source/api_cc/tests/test_deeppot_model_devi.cc +++ b/source/api_cc/tests/test_deeppot_model_devi.cc @@ -28,9 +28,9 @@ class TestInferDeepPotModeDevi : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", @@ -81,9 +81,9 @@ class TestInferDeepPotModeDeviPython : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif { std::string file_name = "../../tests/infer/deeppot.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt", diff --git a/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc b/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc index 07bc002a11..3c49a34db5 100644 --- a/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc +++ b/source/api_cc/tests/test_deeppot_model_devi_fparam_aparam.cc @@ -31,9 +31,9 @@ class TestInferDeepPotModeDeviFparamAparam : public ::testing::Test { deepmd::DeepPotModelDevi dp_md; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif { std::string file_name = "../../tests/infer/fparam_aparam.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt", diff --git a/source/api_cc/tests/test_deeppot_pd.cc b/source/api_cc/tests/test_deeppot_pd.cc index 7742e034d0..6da9ee643b 100644 --- a/source/api_cc/tests/test_deeppot_pd.cc +++ b/source/api_cc/tests/test_deeppot_pd.cc @@ -61,9 +61,9 @@ class TestInferDeepPotAPd : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_PADDLE - GTEST_SKIP() << "Skip because Paddle support is not enabled."; - #endif +#ifndef BUILD_PADDLE + GTEST_SKIP() << "Skip because Paddle support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot_sea.json"; dp.init(file_name); @@ -581,9 +581,9 @@ class TestInferDeepPotAPdNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_PADDLE - GTEST_SKIP() << "Skip because Paddle support is not enabled."; - #endif +#ifndef BUILD_PADDLE + GTEST_SKIP() << "Skip because Paddle support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot_sea.json"; dp.init(file_name); diff --git a/source/api_cc/tests/test_deeppot_pt.cc b/source/api_cc/tests/test_deeppot_pt.cc index 23bd527bf5..144ee8da8c 100644 --- a/source/api_cc/tests/test_deeppot_pt.cc +++ b/source/api_cc/tests/test_deeppot_pt.cc @@ -54,9 +54,9 @@ class TestInferDeepPotAPt : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot_sea.pth"; dp.init(file_name); @@ -573,9 +573,9 @@ class TestInferDeepPotAPtNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot_sea.pth"; dp.init(file_name); diff --git a/source/api_cc/tests/test_deeppot_r.cc b/source/api_cc/tests/test_deeppot_r.cc index 28b95f163b..99c5eca6e5 100644 --- a/source/api_cc/tests/test_deeppot_r.cc +++ b/source/api_cc/tests/test_deeppot_r.cc @@ -70,9 +70,9 @@ class TestInferDeepPotR : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot-r.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot-r.pbtxt", "deeppot.pb"); @@ -542,9 +542,9 @@ class TestInferDeepPotRNoPbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deeppot-r.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deeppot-r.pbtxt", "deeppot.pb"); diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index 57d8e73a0b..c7623d8faf 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -41,9 +41,9 @@ class TestInferDeepSpin : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", "deepspin_nlist.pb"); @@ -171,9 +171,9 @@ class TestInferDeepSpinNopbc : public ::testing::Test { deepmd::DeepSpin dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", "deepspin_nlist.pb"); diff --git a/source/api_cc/tests/test_deepspin_model_devi.cc b/source/api_cc/tests/test_deepspin_model_devi.cc index 7e499ae20d..56104a4f99 100644 --- a/source/api_cc/tests/test_deepspin_model_devi.cc +++ b/source/api_cc/tests/test_deepspin_model_devi.cc @@ -30,9 +30,9 @@ class TestInferDeepSpinModeDevi : public ::testing::Test { deepmd::DeepSpinModelDevi dp_md; void SetUp() override { - #ifndef BUILD_PYTORCH - GTEST_SKIP() << "Skip because PyTorch support is not enabled."; - #endif +#ifndef BUILD_PYTORCH + GTEST_SKIP() << "Skip because PyTorch support is not enabled."; +#endif { dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); } diff --git a/source/api_cc/tests/test_dipolecharge.cc b/source/api_cc/tests/test_dipolecharge.cc index 3a22ccde59..1a33d5ed1c 100644 --- a/source/api_cc/tests/test_dipolecharge.cc +++ b/source/api_cc/tests/test_dipolecharge.cc @@ -59,9 +59,9 @@ class TestDipoleCharge : public ::testing::Test { deepmd::DipoleChargeModifier dm; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/dipolecharge_e.pbtxt"; std::string model = "dipolecharge_e.pb"; deepmd::convert_pbtxt_to_pb(file_name, model); diff --git a/source/api_cc/tests/test_mixed_type.cc b/source/api_cc/tests/test_mixed_type.cc index 0ef7be4558..0a577e21f2 100644 --- a/source/api_cc/tests/test_mixed_type.cc +++ b/source/api_cc/tests/test_mixed_type.cc @@ -30,9 +30,9 @@ class TestInferMixedType : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/virtual_type.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt", "virtual_type.pb"); @@ -140,9 +140,9 @@ class TestInferVirtualType : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_name = "../../tests/infer/virtual_type.pbtxt"; deepmd::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt", "virtual_type.pb"); diff --git a/source/api_cc/tests/test_read_file_to_string.cc b/source/api_cc/tests/test_read_file_to_string.cc index 0b2b1f5f27..dd3249d771 100644 --- a/source/api_cc/tests/test_read_file_to_string.cc +++ b/source/api_cc/tests/test_read_file_to_string.cc @@ -13,9 +13,9 @@ #include "common.h" TEST(TestReadFileToString, readfiletostring) { - #ifndef BUILD_TENSORFLOW - GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; - #endif +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif std::string file_content; deepmd::read_file_to_string("../../tests/infer/deeppot.txt", file_content); From 9a3dd592850306df29629d6dd6dc8081e87899ff Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 01:10:58 +0800 Subject: [PATCH 09/22] fix ruff --- source/tests/__init__.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/tests/__init__.py b/source/tests/__init__.py index e0c557c67f..16149c2cd0 100644 --- a/source/tests/__init__.py +++ b/source/tests/__init__.py @@ -3,5 +3,5 @@ import os if os.environ.get("DP_CI_IMPORT_PADDLE_BEFORE_TF", "0") == "1": - import paddle as _ - import tensorflow as _ # noqa: F401 + import paddle # noqa: F401 + import tensorflow # noqa: F401 From 5720f86d754c0a70b542ff34e60682efc2f43b7d Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 01:14:57 +0800 Subject: [PATCH 10/22] more skip --- source/api_c/tests/test_deepdipole_hpp.cc | 6 ++++++ source/api_c/tests/test_deeppot_a.cc | 6 ++++++ 2 files changed, 12 insertions(+) diff --git a/source/api_c/tests/test_deepdipole_hpp.cc b/source/api_c/tests/test_deepdipole_hpp.cc index 1ffa1fd31c..c4a2b75d09 100644 --- a/source/api_c/tests/test_deepdipole_hpp.cc +++ b/source/api_c/tests/test_deepdipole_hpp.cc @@ -26,6 +26,9 @@ class TestInferDeepDipole : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepdipole.pbtxt", "deepdipole.pb"); @@ -437,6 +440,9 @@ class TestInferDeepDipoleFake : public ::testing::Test { deepmd::hpp::DeepTensor dp; void SetUp() override { +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepdipole_fake.pbtxt", "deepdipole_fake.pb"); diff --git a/source/api_c/tests/test_deeppot_a.cc b/source/api_c/tests/test_deeppot_a.cc index b4a9a81f92..7ca01adc6c 100644 --- a/source/api_c/tests/test_deeppot_a.cc +++ b/source/api_c/tests/test_deeppot_a.cc @@ -64,6 +64,9 @@ class TestInferDeepPotA : public ::testing::Test { DP_DeepPot* dp; void SetUp() override { +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif const char* file_name = "../../tests/infer/deeppot.pbtxt"; const char* model_file = "deeppot.pb"; DP_ConvertPbtxtToPb(file_name, model_file); @@ -245,6 +248,9 @@ class TestInferDeepPotANoPBC : public ::testing::Test { DP_DeepPot* dp; void SetUp() override { +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif const char* file_name = "../../tests/infer/deeppot.pbtxt"; const char* model_file = "deeppot.pb"; DP_ConvertPbtxtToPb(file_name, model_file); From 61491bb1537c417cc8bbff03727c3ac496a581d3 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 01:32:30 +0800 Subject: [PATCH 11/22] add skip --- source/api_cc/tests/test_deepdipole.cc | 6 ++++++ source/api_cc/tests/test_deeppot_dpa_jax.cc | 6 ++++++ 2 files changed, 12 insertions(+) diff --git a/source/api_cc/tests/test_deepdipole.cc b/source/api_cc/tests/test_deepdipole.cc index 3a874d1469..4c5ec345a6 100644 --- a/source/api_cc/tests/test_deepdipole.cc +++ b/source/api_cc/tests/test_deepdipole.cc @@ -30,6 +30,9 @@ class TestInferDeepDipole : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif deepmd::convert_pbtxt_to_pb("../../tests/infer/deepdipole.pbtxt", "deepdipole.pb"); @@ -441,6 +444,9 @@ class TestInferDeepDipoleFake : public ::testing::Test { deepmd::DeepTensor dp; void SetUp() override { +#ifndef BUILD_TENSORFLOW + GTEST_SKIP() << "Skip because TensorFlow support is not enabled."; +#endif deepmd::convert_pbtxt_to_pb("../../tests/infer/deepdipole_fake.pbtxt", "deepdipole_fake.pb"); diff --git a/source/api_cc/tests/test_deeppot_dpa_jax.cc b/source/api_cc/tests/test_deeppot_dpa_jax.cc index bd7f1ee7af..2e857450b7 100644 --- a/source/api_cc/tests/test_deeppot_dpa_jax.cc +++ b/source/api_cc/tests/test_deeppot_dpa_jax.cc @@ -77,6 +77,9 @@ class TestInferDeepPotDpaJAX : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { +#ifndef BUILD_JAX + GTEST_SKIP() << "Skip because JAX support is not enabled."; +#endif dp.init("../../tests/infer/deeppot_dpa.savedmodel"); natoms = expected_e.size(); @@ -224,6 +227,9 @@ class TestInferDeepPotDpaJAXNopbc : public ::testing::Test { deepmd::DeepPot dp; void SetUp() override { +#ifndef BUILD_JAX + GTEST_SKIP() << "Skip because JAX support is not enabled."; +#endif dp.init("../../tests/infer/deeppot_dpa.savedmodel"); natoms = expected_e.size(); From 233751fce7bf3c855bee3328c8141dae8e72bb77 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 02:08:40 +0800 Subject: [PATCH 12/22] prevent deleting uninitlized pointer --- source/api_c/tests/test_deeppot_a.cc | 4 ++-- source/api_c/tests/test_deepspin_a.cc | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/source/api_c/tests/test_deeppot_a.cc b/source/api_c/tests/test_deeppot_a.cc index 7ca01adc6c..d5e2d42bf8 100644 --- a/source/api_c/tests/test_deeppot_a.cc +++ b/source/api_c/tests/test_deeppot_a.cc @@ -61,7 +61,7 @@ class TestInferDeepPotA : public ::testing::Test { double expected_tot_e; std::vector expected_tot_v; - DP_DeepPot* dp; + DP_DeepPot* dp = nullptr; void SetUp() override { #ifndef BUILD_TENSORFLOW @@ -245,7 +245,7 @@ class TestInferDeepPotANoPBC : public ::testing::Test { double expected_tot_e; std::vector expected_tot_v; - DP_DeepPot* dp; + DP_DeepPot* dp = nullptr; void SetUp() override { #ifndef BUILD_TENSORFLOW diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index b28b4324c4..8e3236b776 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -53,7 +53,7 @@ class TestInferDeepSpinA : public ::testing::Test { double expected_tot_e; // std::vector expected_tot_v; - DP_DeepSpin* dp; + DP_DeepSpin* dp = nullptr; void SetUp() override { #ifndef BUILD_PYTORCH @@ -236,7 +236,7 @@ class TestInferDeepSpinANoPBC : public ::testing::Test { double expected_tot_e; // std::vector expected_tot_v; - DP_DeepSpin* dp; + DP_DeepSpin* dp = nullptr; void SetUp() override { #ifndef BUILD_PYTORCH From a079202844f4358232d34e271c4c337cecc44d9b Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 03:07:42 +0800 Subject: [PATCH 13/22] fic pytest.skip --- source/ipi/tests/test_driver.py | 8 ++++---- source/lmp/tests/test_deeptensor.py | 8 ++++---- source/lmp/tests/test_dplr.py | 8 ++++---- source/lmp/tests/test_lammps.py | 8 ++++---- source/lmp/tests/test_lammps_3types.py | 8 ++++---- source/lmp/tests/test_lammps_dpa_jax.py | 8 ++++---- source/lmp/tests/test_lammps_dpa_pt.py | 8 ++++---- source/lmp/tests/test_lammps_dpa_pt_nopbc.py | 8 ++++---- source/lmp/tests/test_lammps_dpa_sel_pt.py | 8 ++++---- source/lmp/tests/test_lammps_faparam.py | 8 ++++---- source/lmp/tests/test_lammps_jax.py | 8 ++++---- source/lmp/tests/test_lammps_pd.py | 8 ++++---- source/lmp/tests/test_lammps_pt.py | 8 ++++---- source/lmp/tests/test_lammps_spin.py | 8 ++++---- source/lmp/tests/test_lammps_spin_nopbc.py | 8 ++++---- source/lmp/tests/test_lammps_spin_nopbc_pt.py | 8 ++++---- source/lmp/tests/test_lammps_spin_pt.py | 8 ++++---- 17 files changed, 68 insertions(+), 68 deletions(-) diff --git a/source/ipi/tests/test_driver.py b/source/ipi/tests/test_driver.py index 0591cbc54e..a1fe5373a6 100644 --- a/source/ipi/tests/test_driver.py +++ b/source/ipi/tests/test_driver.py @@ -54,8 +54,8 @@ def write_input(self, atoms, **kwargs) -> None: @unittest.skipIf( - os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + os.environ.get("ENABLE_TENSORFLOW", "1") != "1": + pytest.skip("Skip test because TensorFlow support is not enabled.", ) class TestDPIPI(unittest.TestCase): # copy from test_deeppot_a.py @@ -258,8 +258,8 @@ def test_normalize_coords(self) -> None: @unittest.skipIf( - os.environ.get("ENABLE_PYTORCH", "1") != "1", - "Skip test because PyTorch support is not enabled.", + os.environ.get("ENABLE_PYTORCH", "1") != "1": + pytest.skip("Skip test because PyTorch support is not enabled.", ) class TestDPIPIPt(TestDPIPI): @classmethod diff --git a/source/lmp/tests/test_deeptensor.py b/source/lmp/tests/test_deeptensor.py index d2c07d5d3d..20be3033b8 100644 --- a/source/lmp/tests/test_deeptensor.py +++ b/source/lmp/tests/test_deeptensor.py @@ -66,10 +66,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", - ) + if os.environ.get("ENABLE_TENSORFLOW", "1") != "1": + pytest.skip( + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) # TODO # write_lmp_data(box, coord, type_HO, data_type_map_file) diff --git a/source/lmp/tests/test_dplr.py b/source/lmp/tests/test_dplr.py index 403a75c547..dd0c03aabe 100644 --- a/source/lmp/tests/test_dplr.py +++ b/source/lmp/tests/test_dplr.py @@ -271,10 +271,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", - ) + if os.environ.get("ENABLE_TENSORFLOW", "1") != "1": + pytest.skip( + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data_full( box, coord, mol_list, type_OH, charge, data_file, bond_list, mass_list ) diff --git a/source/lmp/tests/test_lammps.py b/source/lmp/tests/test_lammps.py index 884e7be259..05de1e69fa 100644 --- a/source/lmp/tests/test_lammps.py +++ b/source/lmp/tests/test_lammps.py @@ -230,10 +230,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", - ) + if os.environ.get("ENABLE_TENSORFLOW", "1") != "1": + pytest.skip( + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_3types.py b/source/lmp/tests/test_lammps_3types.py index c8b9e9b7a9..9156914dbc 100644 --- a/source/lmp/tests/test_lammps_3types.py +++ b/source/lmp/tests/test_lammps_3types.py @@ -253,10 +253,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", - ) + if os.environ.get("ENABLE_TENSORFLOW", "1") != "1": + pytest.skip( + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) diff --git a/source/lmp/tests/test_lammps_dpa_jax.py b/source/lmp/tests/test_lammps_dpa_jax.py index d7099c72c6..0b4a01434b 100644 --- a/source/lmp/tests/test_lammps_dpa_jax.py +++ b/source/lmp/tests/test_lammps_dpa_jax.py @@ -228,10 +228,10 @@ def setup_module(): - pytest.skipIf( - os.environ.get("ENABLE_JAX", "1") != "1", - "Skip test because JAX support is not enabled.", - ) + if os.environ.get("ENABLE_JAX", "1") != "1": + pytest.skip( + "Skip test because JAX support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_dpa_pt.py b/source/lmp/tests/test_lammps_dpa_pt.py index b8d66ec026..0f309b8806 100644 --- a/source/lmp/tests/test_lammps_dpa_pt.py +++ b/source/lmp/tests/test_lammps_dpa_pt.py @@ -226,10 +226,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_PYTORCH", "1") != "1", - "Skip test because PyTorch support is not enabled.", - ) + if os.environ.get("ENABLE_PYTORCH", "1") != "1": + pytest.skip( + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py index 030800dd8c..95b2a43c0e 100644 --- a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py +++ b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py @@ -224,10 +224,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_PYTORCH", "1") != "1", - "Skip test because PyTorch support is not enabled.", - ) + if os.environ.get("ENABLE_PYTORCH", "1") != "1": + pytest.skip( + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_dpa_sel_pt.py b/source/lmp/tests/test_lammps_dpa_sel_pt.py index 250ff06f2c..9e387b2d8e 100644 --- a/source/lmp/tests/test_lammps_dpa_sel_pt.py +++ b/source/lmp/tests/test_lammps_dpa_sel_pt.py @@ -229,10 +229,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_PYTORCH", "1") != "1", - "Skip test because PyTorch support is not enabled.", - ) + if os.environ.get("ENABLE_PYTORCH", "1") != "1": + pytest.skip( + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_faparam.py b/source/lmp/tests/test_lammps_faparam.py index e8fa89673a..1a614c3d24 100644 --- a/source/lmp/tests/test_lammps_faparam.py +++ b/source/lmp/tests/test_lammps_faparam.py @@ -140,10 +140,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", - ) + if os.environ.get("ENABLE_TENSORFLOW", "1") != "1": + pytest.skip( + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) diff --git a/source/lmp/tests/test_lammps_jax.py b/source/lmp/tests/test_lammps_jax.py index 5273be8933..eca416e9a8 100644 --- a/source/lmp/tests/test_lammps_jax.py +++ b/source/lmp/tests/test_lammps_jax.py @@ -228,10 +228,10 @@ def setup_module(): - pytest.skipIf( - os.environ.get("ENABLE_JAX", "1") != "1", - "Skip test because JAX support is not enabled.", - ) + if os.environ.get("ENABLE_JAX", "1") != "1": + pytest.skip( + "Skip test because JAX support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_pd.py b/source/lmp/tests/test_lammps_pd.py index 12ccd4655d..70f39cbd5c 100644 --- a/source/lmp/tests/test_lammps_pd.py +++ b/source/lmp/tests/test_lammps_pd.py @@ -229,10 +229,10 @@ def setup_module(): - pytest.skipIf( - os.environ.get("ENABLE_PADDLE", "1") != "1", - "Skip test because Paddle support is not enabled.", - ) + if os.environ.get("ENABLE_PADDLE", "1") != "1": + pytest.skip( + "Skip test because Paddle support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_pt.py b/source/lmp/tests/test_lammps_pt.py index abca398352..a9be0127a4 100644 --- a/source/lmp/tests/test_lammps_pt.py +++ b/source/lmp/tests/test_lammps_pt.py @@ -226,10 +226,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_PYTORCH", "1") != "1", - "Skip test because PyTorch support is not enabled.", - ) + if os.environ.get("ENABLE_PYTORCH", "1") != "1": + pytest.skip( + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data(box, coord, type_OH, data_file) write_lmp_data(box, coord, type_HO, data_type_map_file) write_lmp_data( diff --git a/source/lmp/tests/test_lammps_spin.py b/source/lmp/tests/test_lammps_spin.py index 99617f873a..4bced5e3f0 100644 --- a/source/lmp/tests/test_lammps_spin.py +++ b/source/lmp/tests/test_lammps_spin.py @@ -100,10 +100,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", - ) + if os.environ.get("ENABLE_TENSORFLOW", "1") != "1": + pytest.skip( + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/lmp/tests/test_lammps_spin_nopbc.py b/source/lmp/tests/test_lammps_spin_nopbc.py index 3389c8f5fa..0147b3da23 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc.py +++ b/source/lmp/tests/test_lammps_spin_nopbc.py @@ -99,10 +99,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", - ) + if os.environ.get("ENABLE_TENSORFLOW", "1") != "1": + pytest.skip( + "Skip test because TensorFlow support is not enabled.", + ) write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/lmp/tests/test_lammps_spin_nopbc_pt.py b/source/lmp/tests/test_lammps_spin_nopbc_pt.py index 7d8e4f3a51..cd9ee004cb 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc_pt.py +++ b/source/lmp/tests/test_lammps_spin_nopbc_pt.py @@ -96,10 +96,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_PYTORCH", "1") != "1", - "Skip test because PyTorch support is not enabled.", - ) + if os.environ.get("ENABLE_PYTORCH", "1") != "1": + pytest.skip( + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data_spin(box, coord, spin, type_NiO, data_file) diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index 5131c6236b..b70ce31918 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -96,10 +96,10 @@ def setup_module() -> None: - pytest.skipIf( - os.environ.get("ENABLE_PYTORCH", "1") != "1", - "Skip test because PyTorch support is not enabled.", - ) + if os.environ.get("ENABLE_PYTORCH", "1") != "1": + pytest.skip( + "Skip test because PyTorch support is not enabled.", + ) write_lmp_data_spin(box, coord, spin, type_NiO, data_file) From 64fa4d6b9b3f96166102e1eb1f59a730b734414d Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 13:24:37 +0800 Subject: [PATCH 14/22] fix ipi --- source/ipi/tests/test_driver.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/source/ipi/tests/test_driver.py b/source/ipi/tests/test_driver.py index a1fe5373a6..0591cbc54e 100644 --- a/source/ipi/tests/test_driver.py +++ b/source/ipi/tests/test_driver.py @@ -54,8 +54,8 @@ def write_input(self, atoms, **kwargs) -> None: @unittest.skipIf( - os.environ.get("ENABLE_TENSORFLOW", "1") != "1": - pytest.skip("Skip test because TensorFlow support is not enabled.", + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", ) class TestDPIPI(unittest.TestCase): # copy from test_deeppot_a.py @@ -258,8 +258,8 @@ def test_normalize_coords(self) -> None: @unittest.skipIf( - os.environ.get("ENABLE_PYTORCH", "1") != "1": - pytest.skip("Skip test because PyTorch support is not enabled.", + os.environ.get("ENABLE_PYTORCH", "1") != "1", + "Skip test because PyTorch support is not enabled.", ) class TestDPIPIPt(TestDPIPI): @classmethod From f6c094797fae3de4a1cb34e4a48017a2f09ca5c8 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 13:29:04 +0800 Subject: [PATCH 15/22] fix jax --- .github/workflows/test_cc.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/test_cc.yml b/.github/workflows/test_cc.yml index 9fb3e59bf8..0da1105964 100644 --- a/.github/workflows/test_cc.yml +++ b/.github/workflows/test_cc.yml @@ -79,6 +79,7 @@ jobs: LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp ENABLE_TENSORFLOW: ${{ matrix.enable_tensorflow && '1' || '0' }} ENABLE_PYTORCH: ${{ matrix.enable_pytorch && '1' || '0' }} + ENABLE_JAX: ${{ matrix.enable_tensorflow && '1' || '0' }} ENABLE_PADDLE: ${{ matrix.enable_paddle && '1' || '0' }} if: ${{ !matrix.check_memleak }} # test ipi @@ -95,6 +96,7 @@ jobs: LD_LIBRARY_PATH: ${{ github.workspace }}/dp_test/lib ENABLE_TENSORFLOW: ${{ matrix.enable_tensorflow && '1' || '0' }} ENABLE_PYTORCH: ${{ matrix.enable_pytorch && '1' || '0' }} + ENABLE_JAX: ${{ matrix.enable_tensorflow && '1' || '0' }} ENABLE_PADDLE: ${{ matrix.enable_paddle && '1' || '0' }} if: ${{ !matrix.check_memleak }} - uses: codecov/codecov-action@v5 From 6cfd42fd493116a01289514e52f1bce621cfc312 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 13:34:43 +0800 Subject: [PATCH 16/22] skip model devi when tf is used and unavailable --- source/lmp/tests/test_lammps_dpa_jax.py | 39 +++++++++++++--- source/lmp/tests/test_lammps_dpa_pt.py | 44 +++++++++++++++---- source/lmp/tests/test_lammps_dpa_pt_nopbc.py | 44 +++++++++++++++---- source/lmp/tests/test_lammps_dpa_sel_pt.py | 40 +++++++++++++---- source/lmp/tests/test_lammps_jax.py | 44 +++++++++++++++---- source/lmp/tests/test_lammps_pd.py | 43 +++++++++++++++--- source/lmp/tests/test_lammps_pt.py | 44 +++++++++++++++---- source/lmp/tests/test_lammps_spin_nopbc_pt.py | 14 +++++- source/lmp/tests/test_lammps_spin_pt.py | 14 +++++- 9 files changed, 268 insertions(+), 58 deletions(-) diff --git a/source/lmp/tests/test_lammps_dpa_jax.py b/source/lmp/tests/test_lammps_dpa_jax.py index 0b4a01434b..393f8bf144 100644 --- a/source/lmp/tests/test_lammps_dpa_jax.py +++ b/source/lmp/tests/test_lammps_dpa_jax.py @@ -345,6 +345,10 @@ def test_pair_deepmd_virial(lammps): ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi(lammps): lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -370,7 +374,10 @@ def test_pair_deepmd_model_devi(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial(lammps): lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -408,7 +415,10 @@ def test_pair_deepmd_model_devi_virial(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative(lammps): relative = 1.0 lammps.pair_style( @@ -437,7 +447,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v(lammps): relative = 1.0 lammps.pair_style( @@ -523,7 +536,10 @@ def test_pair_deepmd_virial_real(lammps_real): expected_v[idx_map, ii] * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_real(lammps_real): lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -553,7 +569,10 @@ def test_pair_deepmd_model_devi_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial_real(lammps_real): lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -597,7 +616,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): relative = 1.0 lammps_real.pair_style( @@ -630,7 +652,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real): relative = 1.0 lammps_real.pair_style( diff --git a/source/lmp/tests/test_lammps_dpa_pt.py b/source/lmp/tests/test_lammps_dpa_pt.py index 0f309b8806..6ff2c4656a 100644 --- a/source/lmp/tests/test_lammps_dpa_pt.py +++ b/source/lmp/tests/test_lammps_dpa_pt.py @@ -340,7 +340,10 @@ def test_pair_deepmd_virial(lammps) -> None: lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -366,7 +369,10 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial(lammps) -> None: lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -404,7 +410,10 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -433,7 +442,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -519,7 +531,10 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: expected_v[idx_map, ii] * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_real(lammps_real) -> None: lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -549,7 +564,10 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -593,7 +611,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: relative = 1.0 lammps_real.pair_style( @@ -626,7 +647,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None: relative = 1.0 lammps_real.pair_style( @@ -686,6 +710,10 @@ def test_pair_deepmd_si(lammps_si) -> None: ("balance_args",), [(["--balance"],), ([],)], ) +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: sp.check_call( diff --git a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py index 95b2a43c0e..38c0d1cf3e 100644 --- a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py +++ b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py @@ -338,7 +338,10 @@ def test_pair_deepmd_virial(lammps) -> None: lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -364,7 +367,10 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial(lammps) -> None: lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -402,7 +408,10 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -431,7 +440,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -517,7 +529,10 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: expected_v[idx_map, ii] * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_real(lammps_real) -> None: lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -547,7 +562,10 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -591,7 +609,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: relative = 1.0 lammps_real.pair_style( @@ -624,7 +645,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None: relative = 1.0 lammps_real.pair_style( @@ -684,6 +708,10 @@ def test_pair_deepmd_si(lammps_si) -> None: ("balance_args",), [(["--balance"],), ([],)], ) +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: sp.check_call( diff --git a/source/lmp/tests/test_lammps_dpa_sel_pt.py b/source/lmp/tests/test_lammps_dpa_sel_pt.py index 9e387b2d8e..ad5a413f13 100644 --- a/source/lmp/tests/test_lammps_dpa_sel_pt.py +++ b/source/lmp/tests/test_lammps_dpa_sel_pt.py @@ -343,7 +343,10 @@ def test_pair_deepmd_virial(lammps) -> None: lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -369,7 +372,10 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial(lammps) -> None: lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -407,7 +413,10 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -436,7 +445,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -522,7 +534,10 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: expected_v[idx_map, ii] * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_real(lammps_real) -> None: lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -552,7 +567,10 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -596,7 +614,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: relative = 1.0 lammps_real.pair_style( @@ -629,7 +650,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None: relative = 1.0 lammps_real.pair_style( diff --git a/source/lmp/tests/test_lammps_jax.py b/source/lmp/tests/test_lammps_jax.py index eca416e9a8..d22112f3b0 100644 --- a/source/lmp/tests/test_lammps_jax.py +++ b/source/lmp/tests/test_lammps_jax.py @@ -342,7 +342,10 @@ def test_pair_deepmd_virial(lammps): lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi(lammps): lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -368,7 +371,10 @@ def test_pair_deepmd_model_devi(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial(lammps): lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -406,7 +412,10 @@ def test_pair_deepmd_model_devi_virial(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative(lammps): relative = 1.0 lammps.pair_style( @@ -435,7 +444,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v(lammps): relative = 1.0 lammps.pair_style( @@ -521,7 +533,10 @@ def test_pair_deepmd_virial_real(lammps_real): expected_v[idx_map, ii] * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_real(lammps_real): lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -551,7 +566,10 @@ def test_pair_deepmd_model_devi_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial_real(lammps_real): lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -595,7 +613,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): relative = 1.0 lammps_real.pair_style( @@ -628,7 +649,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real): relative = 1.0 lammps_real.pair_style( @@ -688,6 +712,10 @@ def test_pair_deepmd_si(lammps_si): ("balance_args",), [(["--balance"],), ([],)], ) +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_mpi(balance_args: list): with tempfile.NamedTemporaryFile() as f: sp.check_call( diff --git a/source/lmp/tests/test_lammps_pd.py b/source/lmp/tests/test_lammps_pd.py index 70f39cbd5c..a58637b469 100644 --- a/source/lmp/tests/test_lammps_pd.py +++ b/source/lmp/tests/test_lammps_pd.py @@ -344,6 +344,10 @@ def test_pair_deepmd_virial(lammps): ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii], RTOL, ATOL) +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi(lammps): lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -369,7 +373,10 @@ def test_pair_deepmd_model_devi(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial(lammps): lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -409,7 +416,10 @@ def test_pair_deepmd_model_devi_virial(lammps): np.sqrt(np.mean(np.square(expected_md_v))), RTOL, ATOL ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative(lammps): relative = 1.0 lammps.pair_style( @@ -438,7 +448,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v(lammps): relative = 1.0 lammps.pair_style( @@ -530,7 +543,10 @@ def test_pair_deepmd_virial_real(lammps_real): ATOL, ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_real(lammps_real): lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -560,7 +576,10 @@ def test_pair_deepmd_model_devi_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial_real(lammps_real): lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -624,7 +643,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real): ATOL, ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): relative = 1.0 lammps_real.pair_style( @@ -657,7 +679,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real): relative = 1.0 lammps_real.pair_style( @@ -718,6 +743,10 @@ def test_pair_deepmd_si(lammps_si): ("balance_args",), [(["--balance"],), ([],)], ) +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_mpi(balance_args: list): with tempfile.NamedTemporaryFile() as f: sp.check_call( diff --git a/source/lmp/tests/test_lammps_pt.py b/source/lmp/tests/test_lammps_pt.py index a9be0127a4..e71899a64f 100644 --- a/source/lmp/tests/test_lammps_pt.py +++ b/source/lmp/tests/test_lammps_pt.py @@ -340,7 +340,10 @@ def test_pair_deepmd_virial(lammps) -> None: lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -366,7 +369,10 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial(lammps) -> None: lammps.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -404,7 +410,10 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -433,7 +442,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -519,7 +531,10 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: expected_v[idx_map, ii] * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_real(lammps_real) -> None: lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -549,7 +564,10 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: lammps_real.pair_style( f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic" @@ -593,7 +611,10 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: relative = 1.0 lammps_real.pair_style( @@ -626,7 +647,10 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None: relative = 1.0 lammps_real.pair_style( @@ -686,6 +710,10 @@ def test_pair_deepmd_si(lammps_si) -> None: ("balance_args",), [(["--balance"],), ([],)], ) +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: sp.check_call( diff --git a/source/lmp/tests/test_lammps_spin_nopbc_pt.py b/source/lmp/tests/test_lammps_spin_nopbc_pt.py index cd9ee004cb..91e3b39b11 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc_pt.py +++ b/source/lmp/tests/test_lammps_spin_nopbc_pt.py @@ -149,7 +149,10 @@ def test_pair_deepmd(lammps) -> None: ) lammps.run(1) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" @@ -172,7 +175,10 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[8] == pytest.approx(np.min(expected_md_fm)) assert md[9] == pytest.approx(np.mean(expected_md_fm)) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -211,6 +217,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: ("balance_args",), [(["--balance"],), ([],)], ) +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: sp.check_call( diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index b70ce31918..fa0f97d806 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -189,7 +189,10 @@ def test_pair_deepmd_virial(lammps) -> None: # lammps.variables[f"virial{ii}"].value # ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" @@ -212,7 +215,10 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[8] == pytest.approx(np.min(expected_md_fm)) assert md[9] == pytest.approx(np.mean(expected_md_fm)) - +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 lammps.pair_style( @@ -251,6 +257,10 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: ("balance_args",), [(["--balance"],), ([],)], ) +@pytest.mark.skipIf( + os.environ.get("ENABLE_TENSORFLOW", "1") != "1", + "Skip test because TensorFlow support is not enabled.", +) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: sp.check_call( From 3a4a0e9ae8c76cb830b6b2cb55a5f66f944f04da Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 8 Dec 2025 05:36:35 +0000 Subject: [PATCH 17/22] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/lmp/tests/test_lammps_dpa_jax.py | 7 +++++++ source/lmp/tests/test_lammps_dpa_pt.py | 8 ++++++++ source/lmp/tests/test_lammps_dpa_pt_nopbc.py | 8 ++++++++ source/lmp/tests/test_lammps_dpa_sel_pt.py | 8 ++++++++ source/lmp/tests/test_lammps_jax.py | 8 ++++++++ source/lmp/tests/test_lammps_pd.py | 7 +++++++ source/lmp/tests/test_lammps_pt.py | 8 ++++++++ source/lmp/tests/test_lammps_spin_nopbc_pt.py | 2 ++ source/lmp/tests/test_lammps_spin_pt.py | 2 ++ 9 files changed, 58 insertions(+) diff --git a/source/lmp/tests/test_lammps_dpa_jax.py b/source/lmp/tests/test_lammps_dpa_jax.py index 393f8bf144..6336446592 100644 --- a/source/lmp/tests/test_lammps_dpa_jax.py +++ b/source/lmp/tests/test_lammps_dpa_jax.py @@ -374,6 +374,7 @@ def test_pair_deepmd_model_devi(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -415,6 +416,7 @@ def test_pair_deepmd_model_devi_virial(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -447,6 +449,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -536,6 +539,7 @@ def test_pair_deepmd_virial_real(lammps_real): expected_v[idx_map, ii] * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -569,6 +573,7 @@ def test_pair_deepmd_model_devi_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -616,6 +621,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -652,6 +658,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", diff --git a/source/lmp/tests/test_lammps_dpa_pt.py b/source/lmp/tests/test_lammps_dpa_pt.py index 6ff2c4656a..f2984f8e5a 100644 --- a/source/lmp/tests/test_lammps_dpa_pt.py +++ b/source/lmp/tests/test_lammps_dpa_pt.py @@ -340,6 +340,7 @@ def test_pair_deepmd_virial(lammps) -> None: lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -369,6 +370,7 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -410,6 +412,7 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -442,6 +445,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -531,6 +535,7 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: expected_v[idx_map, ii] * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -564,6 +569,7 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -611,6 +617,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -647,6 +654,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", diff --git a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py index 38c0d1cf3e..3d675d3b2b 100644 --- a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py +++ b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py @@ -338,6 +338,7 @@ def test_pair_deepmd_virial(lammps) -> None: lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -367,6 +368,7 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -408,6 +410,7 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -440,6 +443,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -529,6 +533,7 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: expected_v[idx_map, ii] * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -562,6 +567,7 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -609,6 +615,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -645,6 +652,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", diff --git a/source/lmp/tests/test_lammps_dpa_sel_pt.py b/source/lmp/tests/test_lammps_dpa_sel_pt.py index ad5a413f13..bfbb4c680d 100644 --- a/source/lmp/tests/test_lammps_dpa_sel_pt.py +++ b/source/lmp/tests/test_lammps_dpa_sel_pt.py @@ -343,6 +343,7 @@ def test_pair_deepmd_virial(lammps) -> None: lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -372,6 +373,7 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -413,6 +415,7 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -445,6 +448,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -534,6 +538,7 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: expected_v[idx_map, ii] * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -567,6 +572,7 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -614,6 +620,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -650,6 +657,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", diff --git a/source/lmp/tests/test_lammps_jax.py b/source/lmp/tests/test_lammps_jax.py index d22112f3b0..783796257d 100644 --- a/source/lmp/tests/test_lammps_jax.py +++ b/source/lmp/tests/test_lammps_jax.py @@ -342,6 +342,7 @@ def test_pair_deepmd_virial(lammps): lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -371,6 +372,7 @@ def test_pair_deepmd_model_devi(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -412,6 +414,7 @@ def test_pair_deepmd_model_devi_virial(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -444,6 +447,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -533,6 +537,7 @@ def test_pair_deepmd_virial_real(lammps_real): expected_v[idx_map, ii] * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -566,6 +571,7 @@ def test_pair_deepmd_model_devi_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -613,6 +619,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -649,6 +656,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", diff --git a/source/lmp/tests/test_lammps_pd.py b/source/lmp/tests/test_lammps_pd.py index a58637b469..188a6f4f93 100644 --- a/source/lmp/tests/test_lammps_pd.py +++ b/source/lmp/tests/test_lammps_pd.py @@ -373,6 +373,7 @@ def test_pair_deepmd_model_devi(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -416,6 +417,7 @@ def test_pair_deepmd_model_devi_virial(lammps): np.sqrt(np.mean(np.square(expected_md_v))), RTOL, ATOL ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -448,6 +450,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps): assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -543,6 +546,7 @@ def test_pair_deepmd_virial_real(lammps_real): ATOL, ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -576,6 +580,7 @@ def test_pair_deepmd_model_devi_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -643,6 +648,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real): ATOL, ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -679,6 +685,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", diff --git a/source/lmp/tests/test_lammps_pt.py b/source/lmp/tests/test_lammps_pt.py index e71899a64f..8a0b738b8c 100644 --- a/source/lmp/tests/test_lammps_pt.py +++ b/source/lmp/tests/test_lammps_pt.py @@ -340,6 +340,7 @@ def test_pair_deepmd_virial(lammps) -> None: lammps.variables[f"virial{ii}"].value ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -369,6 +370,7 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -410,6 +412,7 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -442,6 +445,7 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[2] == pytest.approx(np.min(expected_md_v)) assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -531,6 +535,7 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: expected_v[idx_map, ii] * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -564,6 +569,7 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -611,6 +617,7 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -647,6 +654,7 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: np.sqrt(np.mean(np.square(expected_md_v))) * constants.ener_metal2real ) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", diff --git a/source/lmp/tests/test_lammps_spin_nopbc_pt.py b/source/lmp/tests/test_lammps_spin_nopbc_pt.py index 91e3b39b11..8104f51615 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc_pt.py +++ b/source/lmp/tests/test_lammps_spin_nopbc_pt.py @@ -149,6 +149,7 @@ def test_pair_deepmd(lammps) -> None: ) lammps.run(1) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -175,6 +176,7 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[8] == pytest.approx(np.min(expected_md_fm)) assert md[9] == pytest.approx(np.mean(expected_md_fm)) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index fa0f97d806..2316227e6c 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -189,6 +189,7 @@ def test_pair_deepmd_virial(lammps) -> None: # lammps.variables[f"virial{ii}"].value # ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", @@ -215,6 +216,7 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[8] == pytest.approx(np.min(expected_md_fm)) assert md[9] == pytest.approx(np.mean(expected_md_fm)) + @pytest.mark.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", "Skip test because TensorFlow support is not enabled.", From b280fd611b9e00d4848c23a2c543180be6d964b4 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 16:08:18 +0800 Subject: [PATCH 18/22] fix skipif --- source/ipi/tests/test_driver.py | 4 +-- source/lmp/tests/test_lammps_dpa_jax.py | 32 ++++++++--------- source/lmp/tests/test_lammps_dpa_pt.py | 36 +++++++++---------- source/lmp/tests/test_lammps_dpa_pt_nopbc.py | 36 +++++++++---------- source/lmp/tests/test_lammps_dpa_sel_pt.py | 32 ++++++++--------- source/lmp/tests/test_lammps_jax.py | 36 +++++++++---------- source/lmp/tests/test_lammps_pd.py | 36 +++++++++---------- source/lmp/tests/test_lammps_pt.py | 36 +++++++++---------- source/lmp/tests/test_lammps_spin_nopbc_pt.py | 12 +++---- source/lmp/tests/test_lammps_spin_pt.py | 12 +++---- 10 files changed, 136 insertions(+), 136 deletions(-) diff --git a/source/ipi/tests/test_driver.py b/source/ipi/tests/test_driver.py index 0591cbc54e..9a30c2c8ce 100644 --- a/source/ipi/tests/test_driver.py +++ b/source/ipi/tests/test_driver.py @@ -55,7 +55,7 @@ def write_input(self, atoms, **kwargs) -> None: @unittest.skipIf( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) class TestDPIPI(unittest.TestCase): # copy from test_deeppot_a.py @@ -259,7 +259,7 @@ def test_normalize_coords(self) -> None: @unittest.skipIf( os.environ.get("ENABLE_PYTORCH", "1") != "1", - "Skip test because PyTorch support is not enabled.", + reason="Skip test because PyTorch support is not enabled.", ) class TestDPIPIPt(TestDPIPI): @classmethod diff --git a/source/lmp/tests/test_lammps_dpa_jax.py b/source/lmp/tests/test_lammps_dpa_jax.py index 6336446592..51b2d56742 100644 --- a/source/lmp/tests/test_lammps_dpa_jax.py +++ b/source/lmp/tests/test_lammps_dpa_jax.py @@ -345,9 +345,9 @@ def test_pair_deepmd_virial(lammps): ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi(lammps): lammps.pair_style( @@ -375,9 +375,9 @@ def test_pair_deepmd_model_devi(lammps): assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial(lammps): lammps.pair_style( @@ -417,9 +417,9 @@ def test_pair_deepmd_model_devi_virial(lammps): assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative(lammps): relative = 1.0 @@ -450,9 +450,9 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps): assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v(lammps): relative = 1.0 @@ -540,9 +540,9 @@ def test_pair_deepmd_virial_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_real(lammps_real): lammps_real.pair_style( @@ -574,9 +574,9 @@ def test_pair_deepmd_model_devi_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial_real(lammps_real): lammps_real.pair_style( @@ -622,9 +622,9 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): relative = 1.0 @@ -659,9 +659,9 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real): relative = 1.0 diff --git a/source/lmp/tests/test_lammps_dpa_pt.py b/source/lmp/tests/test_lammps_dpa_pt.py index f2984f8e5a..6ba71fe52b 100644 --- a/source/lmp/tests/test_lammps_dpa_pt.py +++ b/source/lmp/tests/test_lammps_dpa_pt.py @@ -341,9 +341,9 @@ def test_pair_deepmd_virial(lammps) -> None: ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( @@ -371,9 +371,9 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial(lammps) -> None: lammps.pair_style( @@ -413,9 +413,9 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 @@ -446,9 +446,9 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None: relative = 1.0 @@ -536,9 +536,9 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_real(lammps_real) -> None: lammps_real.pair_style( @@ -570,9 +570,9 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: lammps_real.pair_style( @@ -618,9 +618,9 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: relative = 1.0 @@ -655,9 +655,9 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None: relative = 1.0 @@ -718,9 +718,9 @@ def test_pair_deepmd_si(lammps_si) -> None: ("balance_args",), [(["--balance"],), ([],)], ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: diff --git a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py index 3d675d3b2b..989a782b5f 100644 --- a/source/lmp/tests/test_lammps_dpa_pt_nopbc.py +++ b/source/lmp/tests/test_lammps_dpa_pt_nopbc.py @@ -339,9 +339,9 @@ def test_pair_deepmd_virial(lammps) -> None: ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( @@ -369,9 +369,9 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial(lammps) -> None: lammps.pair_style( @@ -411,9 +411,9 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 @@ -444,9 +444,9 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None: relative = 1.0 @@ -534,9 +534,9 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_real(lammps_real) -> None: lammps_real.pair_style( @@ -568,9 +568,9 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: lammps_real.pair_style( @@ -616,9 +616,9 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: relative = 1.0 @@ -653,9 +653,9 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None: relative = 1.0 @@ -716,9 +716,9 @@ def test_pair_deepmd_si(lammps_si) -> None: ("balance_args",), [(["--balance"],), ([],)], ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: diff --git a/source/lmp/tests/test_lammps_dpa_sel_pt.py b/source/lmp/tests/test_lammps_dpa_sel_pt.py index bfbb4c680d..f65c710409 100644 --- a/source/lmp/tests/test_lammps_dpa_sel_pt.py +++ b/source/lmp/tests/test_lammps_dpa_sel_pt.py @@ -344,9 +344,9 @@ def test_pair_deepmd_virial(lammps) -> None: ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( @@ -374,9 +374,9 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial(lammps) -> None: lammps.pair_style( @@ -416,9 +416,9 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 @@ -449,9 +449,9 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None: relative = 1.0 @@ -539,9 +539,9 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_real(lammps_real) -> None: lammps_real.pair_style( @@ -573,9 +573,9 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: lammps_real.pair_style( @@ -621,9 +621,9 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: relative = 1.0 @@ -658,9 +658,9 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None: relative = 1.0 diff --git a/source/lmp/tests/test_lammps_jax.py b/source/lmp/tests/test_lammps_jax.py index 783796257d..e3d0e5ce74 100644 --- a/source/lmp/tests/test_lammps_jax.py +++ b/source/lmp/tests/test_lammps_jax.py @@ -343,9 +343,9 @@ def test_pair_deepmd_virial(lammps): ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi(lammps): lammps.pair_style( @@ -373,9 +373,9 @@ def test_pair_deepmd_model_devi(lammps): assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial(lammps): lammps.pair_style( @@ -415,9 +415,9 @@ def test_pair_deepmd_model_devi_virial(lammps): assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative(lammps): relative = 1.0 @@ -448,9 +448,9 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps): assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v(lammps): relative = 1.0 @@ -538,9 +538,9 @@ def test_pair_deepmd_virial_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_real(lammps_real): lammps_real.pair_style( @@ -572,9 +572,9 @@ def test_pair_deepmd_model_devi_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial_real(lammps_real): lammps_real.pair_style( @@ -620,9 +620,9 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): relative = 1.0 @@ -657,9 +657,9 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real): relative = 1.0 @@ -720,9 +720,9 @@ def test_pair_deepmd_si(lammps_si): ("balance_args",), [(["--balance"],), ([],)], ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_mpi(balance_args: list): with tempfile.NamedTemporaryFile() as f: diff --git a/source/lmp/tests/test_lammps_pd.py b/source/lmp/tests/test_lammps_pd.py index 188a6f4f93..85275c4027 100644 --- a/source/lmp/tests/test_lammps_pd.py +++ b/source/lmp/tests/test_lammps_pd.py @@ -344,9 +344,9 @@ def test_pair_deepmd_virial(lammps): ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii], RTOL, ATOL) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi(lammps): lammps.pair_style( @@ -374,9 +374,9 @@ def test_pair_deepmd_model_devi(lammps): assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial(lammps): lammps.pair_style( @@ -418,9 +418,9 @@ def test_pair_deepmd_model_devi_virial(lammps): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative(lammps): relative = 1.0 @@ -451,9 +451,9 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps): assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v(lammps): relative = 1.0 @@ -547,9 +547,9 @@ def test_pair_deepmd_virial_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_real(lammps_real): lammps_real.pair_style( @@ -581,9 +581,9 @@ def test_pair_deepmd_model_devi_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial_real(lammps_real): lammps_real.pair_style( @@ -649,9 +649,9 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): relative = 1.0 @@ -686,9 +686,9 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real): ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real): relative = 1.0 @@ -750,9 +750,9 @@ def test_pair_deepmd_si(lammps_si): ("balance_args",), [(["--balance"],), ([],)], ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_mpi(balance_args: list): with tempfile.NamedTemporaryFile() as f: diff --git a/source/lmp/tests/test_lammps_pt.py b/source/lmp/tests/test_lammps_pt.py index 8a0b738b8c..f6fb8f949b 100644 --- a/source/lmp/tests/test_lammps_pt.py +++ b/source/lmp/tests/test_lammps_pt.py @@ -341,9 +341,9 @@ def test_pair_deepmd_virial(lammps) -> None: ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( @@ -371,9 +371,9 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial(lammps) -> None: lammps.pair_style( @@ -413,9 +413,9 @@ def test_pair_deepmd_model_devi_virial(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 @@ -446,9 +446,9 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: assert md[3] == pytest.approx(np.sqrt(np.mean(np.square(expected_md_v)))) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v(lammps) -> None: relative = 1.0 @@ -536,9 +536,9 @@ def test_pair_deepmd_virial_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_real(lammps_real) -> None: lammps_real.pair_style( @@ -570,9 +570,9 @@ def test_pair_deepmd_model_devi_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: lammps_real.pair_style( @@ -618,9 +618,9 @@ def test_pair_deepmd_model_devi_virial_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: relative = 1.0 @@ -655,9 +655,9 @@ def test_pair_deepmd_model_devi_atomic_relative_real(lammps_real) -> None: ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative_v_real(lammps_real) -> None: relative = 1.0 @@ -718,9 +718,9 @@ def test_pair_deepmd_si(lammps_si) -> None: ("balance_args",), [(["--balance"],), ([],)], ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: diff --git a/source/lmp/tests/test_lammps_spin_nopbc_pt.py b/source/lmp/tests/test_lammps_spin_nopbc_pt.py index 8104f51615..236e94b191 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc_pt.py +++ b/source/lmp/tests/test_lammps_spin_nopbc_pt.py @@ -150,9 +150,9 @@ def test_pair_deepmd(lammps) -> None: lammps.run(1) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( @@ -177,9 +177,9 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[9] == pytest.approx(np.mean(expected_md_fm)) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 @@ -219,9 +219,9 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: ("balance_args",), [(["--balance"],), ([],)], ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index 2316227e6c..fd46cb6514 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -190,9 +190,9 @@ def test_pair_deepmd_virial(lammps) -> None: # ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi(lammps) -> None: lammps.pair_style( @@ -217,9 +217,9 @@ def test_pair_deepmd_model_devi(lammps) -> None: assert md[9] == pytest.approx(np.mean(expected_md_fm)) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: relative = 1.0 @@ -259,9 +259,9 @@ def test_pair_deepmd_model_devi_atomic_relative(lammps) -> None: ("balance_args",), [(["--balance"],), ([],)], ) -@pytest.mark.skipIf( +@pytest.mark.skipif( os.environ.get("ENABLE_TENSORFLOW", "1") != "1", - "Skip test because TensorFlow support is not enabled.", + reason="Skip test because TensorFlow support is not enabled.", ) def test_pair_deepmd_mpi(balance_args: list) -> None: with tempfile.NamedTemporaryFile() as f: From 0169983ce1c5789f6134c50b025e7e46046d363e Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 17:16:49 +0800 Subject: [PATCH 19/22] copy only when enabling paddle --- .github/workflows/test_cc.yml | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/.github/workflows/test_cc.yml b/.github/workflows/test_cc.yml index 0da1105964..32155cc309 100644 --- a/.github/workflows/test_cc.yml +++ b/.github/workflows/test_cc.yml @@ -70,6 +70,8 @@ jobs: cp ${{ github.workspace }}/source/build_tests/paddle_inference_install_dir/paddle/lib/*.so ${{ github.workspace }}/dp_test/lib/ cp ${{ github.workspace }}/source/build_tests/paddle_inference_install_dir/third_party/install/onednn/lib/* ${{ github.workspace }}/dp_test/lib/ cp ${{ github.workspace }}/source/build_tests/paddle_inference_install_dir/third_party/install/mklml/lib/* ${{ github.workspace }}/dp_test/lib/ + if: matrix.enable_paddle + - run: | export LD_LIBRARY_PATH=${{ github.workspace }}/dp_test/lib:$LD_LIBRARY_PATH pytest --cov=deepmd source/lmp/tests env: @@ -85,9 +87,6 @@ jobs: # test ipi - run: | export PATH=${{ github.workspace }}/dp_test/bin:$PATH - cp ${{ github.workspace }}/source/build_tests/paddle_inference_install_dir/paddle/lib/*.so ${{ github.workspace }}/dp_test/lib/ - cp ${{ github.workspace }}/source/build_tests/paddle_inference_install_dir/third_party/install/onednn/lib/* ${{ github.workspace }}/dp_test/lib/ - cp ${{ github.workspace }}/source/build_tests/paddle_inference_install_dir/third_party/install/mklml/lib/* ${{ github.workspace }}/dp_test/lib/ pytest --cov=deepmd source/ipi/tests env: OMP_NUM_THREADS: 1 From 308642836935dcb8ccd3462cb6da5242104a02bf Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 8 Dec 2025 19:04:54 +0800 Subject: [PATCH 20/22] add xla,mlir to suppr --- .github/workflows/suppr.txt | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.github/workflows/suppr.txt b/.github/workflows/suppr.txt index 17e8c743a0..5759dc5ba3 100644 --- a/.github/workflows/suppr.txt +++ b/.github/workflows/suppr.txt @@ -1 +1,5 @@ leak:libpaddle_inference +# TensorFlow 2.20 +leak:xla:: +leak:mlir:: +leak:llvm:: \ No newline at end of file From 0e38d0deaef61e11bf41f8968792ee79a66a4a3a Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 8 Dec 2025 11:06:47 +0000 Subject: [PATCH 21/22] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .github/workflows/suppr.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/suppr.txt b/.github/workflows/suppr.txt index 5759dc5ba3..2a43b31eb3 100644 --- a/.github/workflows/suppr.txt +++ b/.github/workflows/suppr.txt @@ -2,4 +2,4 @@ leak:libpaddle_inference # TensorFlow 2.20 leak:xla:: leak:mlir:: -leak:llvm:: \ No newline at end of file +leak:llvm:: From 9624b7b3cce82693438f74b4455e1d4e1ed383e1 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 9 Dec 2025 17:28:21 +0800 Subject: [PATCH 22/22] fix(script): standardize conditional syntax in test_cc_local.sh --- source/install/test_cc_local.sh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/install/test_cc_local.sh b/source/install/test_cc_local.sh index 4dcecb9d46..86088bc0b3 100755 --- a/source/install/test_cc_local.sh +++ b/source/install/test_cc_local.sh @@ -1,3 +1,4 @@ +#!/bin/bash set -ex if [ "$DP_VARIANT" = "cuda" ]; then @@ -32,7 +33,7 @@ cmake \ ${CUDA_ARGS} .. cmake --build . -j${NPROC} cmake --install . -if [[ "${ENABLE_PADDLE:-TRUE}" == "TRUE" ]]; then +if [ "${ENABLE_PADDLE:-TRUE}" == "TRUE" ]; then PADDLE_INFERENCE_DIR=${BUILD_TMP_DIR}/paddle_inference_install_dir export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${PADDLE_INFERENCE_DIR}/third_party/install/onednn/lib:${PADDLE_INFERENCE_DIR}/third_party/install/mklml/lib fi