build(deps-dev): update tensorflow-cpu requirement from ~=2.18.0 to >=2.18,<2.21

.github/workflows/suppr.txt

@@ -1 +1,5 @@
 leak:libpaddle_inference
+# TensorFlow 2.20
+leak:xla::
+leak:mlir::
+leak:llvm::

.github/workflows/test_cc.yml

@@ -17,7 +17,23 @@ jobs:
     runs-on: ubuntu-22.04
     strategy:
       matrix:
-        check_memleak: [true, false]
+        include:
+          - check_memleak: true
+            enable_tensorflow: true
+            enable_pytorch: true
+            enable_paddle: 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:
     - uses: actions/checkout@v6
     - uses: actions/setup-python@v6
@@ -46,31 +62,41 @@ 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/
         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:
         OMP_NUM_THREADS: 1
         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_JAX: ${{ matrix.enable_tensorflow && '1' || '0' }}
+        ENABLE_PADDLE: ${{ matrix.enable_paddle && '1' || '0' }}
       if: ${{ !matrix.check_memleak }}
     # test ipi
     - run: |
         export PATH=${{ 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
         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_JAX: ${{ matrix.enable_tensorflow && '1' || '0' }}
+        ENABLE_PADDLE: ${{ matrix.enable_paddle && '1' || '0' }}
       if: ${{ !matrix.check_memleak }}
     - uses: codecov/codecov-action@v5
       env:

.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
         FLAGS_use_stride_compute_kernel: 0
     - name: Test TF2 eager mode
       run: pytest --cov=deepmd --cov-append source/tests/consistent/io/test_io.py source/jax2tf_tests

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'",
 ]

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)

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");
 
@@ -221,6 +224,9 @@ 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
     std::string file_name = "../../tests/infer/deepdipole_new.pbtxt";
     deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepdipole_new.pbtxt",
                                      "deepdipole_new.pb");
@@ -434,6 +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");
 

source/api_c/tests/test_deeppolar_hpp.cc

@@ -32,6 +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
     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 {
+#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");

source/api_c/tests/test_deeppot_a.cc

@@ -61,9 +61,12 @@ class TestInferDeepPotA : public ::testing::Test {
   double expected_tot_e;
   std::vector<double> expected_tot_v;
 
-  DP_DeepPot* dp;
+  DP_DeepPot* dp = nullptr;
 
   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);
@@ -242,9 +245,12 @@ class TestInferDeepPotANoPBC : public ::testing::Test {
   double expected_tot_e;
   std::vector<double> expected_tot_v;
 
-  DP_DeepPot* dp;
+  DP_DeepPot* dp = nullptr;
 
   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);

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 {
+#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");
 
@@ -394,6 +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
     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");

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 {
+#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");
@@ -757,6 +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
     std::string file_name = "../../tests/infer/fparam_aparam.pbtxt";
     deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/fparam_aparam.pbtxt",
                                      "fparam_aparam.pb");

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 {
+#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");
@@ -557,6 +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
     std::string file_name = "../../tests/infer/deeppot.pbtxt";
     deepmd::hpp::convert_pbtxt_to_pb(file_name, "deeppot.pb");
 

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 {
+#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");
@@ -719,6 +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
     std::string file_name = "../../tests/infer/deeppot.pbtxt";
     deepmd::hpp::convert_pbtxt_to_pb(file_name, "deeppot.pb");
 

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 {
+#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",

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 {
+#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",
@@ -74,6 +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
     {
       std::string file_name = "../../tests/infer/deeppot.pbtxt";
       deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deeppot.pbtxt",

source/api_c/tests/test_deepspin_a.cc

@@ -53,9 +53,12 @@ class TestInferDeepSpinA : public ::testing::Test {
   double expected_tot_e;
   // std::vector<double> expected_tot_v;
 
-  DP_DeepSpin* dp;
+  DP_DeepSpin* dp = nullptr;
 
   void SetUp() override {
+#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();
@@ -233,9 +236,12 @@ class TestInferDeepSpinANoPBC : public ::testing::Test {
   double expected_tot_e;
   // std::vector<double> expected_tot_v;
 
-  DP_DeepSpin* dp;
+  DP_DeepSpin* dp = nullptr;
 
   void SetUp() override {
+#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();

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 {
+#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();
@@ -208,6 +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
     dp.init("../../tests/infer/deeppot_dpa_spin.pth");
 
     natoms = expected_e.size();

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 {
+#ifndef BUILD_PYTORCH
+    GTEST_SKIP() << "Skip because PyTorch support is not enabled.";
+#endif
     {
       dp0.init("../../tests/infer/deeppot_dpa_spin.pth");
     }

source/api_c/tests/test_dipolecharge.cc

@@ -54,6 +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
     std::string file_name = "../../tests/infer/dipolecharge_e.pbtxt";
     std::string model = "dipolecharge_e.pb";
     deepmd::hpp::convert_pbtxt_to_pb(file_name, model);

source/api_c/tests/test_mixed_type.cc

@@ -29,6 +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
     std::string file_name = "../../tests/infer/virtual_type.pbtxt";
     deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/virtual_type.pbtxt",
                                      "virtual_type.pb");

source/api_c/tests/test_read_file_to_string.cc

@@ -13,6 +13,9 @@
 
 #include "deepmd.hpp"
 TEST(TestReadFileToString, readfiletostring) {
+#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);
@@ -26,6 +29,9 @@ TEST(TestReadFileToString, readfiletostring) {
 }
 
 TEST(TestReadFileToString, readfiletostringerr) {
+#ifndef BUILD_TENSORFLOW
+  GTEST_SKIP() << "Skip because TensorFlow support is not enabled.";
+#endif
   std::string file_content;
   EXPECT_THROW(
       {