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ci: bump ase to 3.23.0 (deepmodeling#3846)
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Fix deepmodeling#3520.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

- **Chores**
- Simplified the installation process by removing specific version
references for the `ase` package in workflow files.
- Updated the dependency version of "ase" to `>=3.23.0` in
`pyproject.toml` to ensure compatibility and resolve previous issues.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

(cherry picked from commit f23c77e)
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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njzjz committed Jul 2, 2024
1 parent 630753c commit a71e099
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Showing 3 changed files with 5 additions and 5 deletions.
4 changes: 1 addition & 3 deletions .github/workflows/test_cc.yml
Original file line number Diff line number Diff line change
Expand Up @@ -35,11 +35,9 @@ jobs:
CMAKE_GENERATOR: Ninja
CXXFLAGS: ${{ matrix.check_memleak && '-fsanitize=leak' || '' }}
# test lammps
# ASE issue: https://gitlab.com/ase/ase/-/merge_requests/2843
# TODO: remove ase version when ase has new release
- run: |
export TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
python -m uv pip install --system -e .[cpu,test,lmp] mpi4py "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
python -m uv pip install --system -e .[cpu,test,lmp] mpi4py
env:
DP_BUILD_TESTING: 1
if: ${{ !matrix.check_memleak }}
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2 changes: 1 addition & 1 deletion .github/workflows/test_cuda.yml
Original file line number Diff line number Diff line change
Expand Up @@ -35,7 +35,7 @@ jobs:
if: false # skip as we use nvidia image
- run: python -m pip install -U uv
- run: python -m uv pip install --system "tensorflow>=2.15.0rc0"
- run: python -m uv pip install --system -v -e .[gpu,test,lmp,cu12] "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
- run: python -m uv pip install --system -v -e .[gpu,test,lmp,cu12]
env:
DP_BUILD_TESTING: 1
DP_VARIANT: cuda
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4 changes: 3 additions & 1 deletion pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -66,7 +66,9 @@ repository = "https://github.com/deepmodeling/deepmd-kit"
[tool.deepmd_build_backend.optional-dependencies]
test = [
"dpdata>=0.2.7",
"ase",
# ASE issue: https://gitlab.com/ase/ase/-/merge_requests/2843
# fixed in 3.23.0
"ase>=3.23.0",
"pytest",
"pytest-cov",
"pytest-sugar",
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