From f23c77ebd81c04fd6aec4622054bcd978d9b5472 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 2 Jun 2024 21:26:19 -0400 Subject: [PATCH] ci: bump ase to 3.23.0 (#3846) Fix #3520. ## Summary by CodeRabbit - **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. --- .github/workflows/test_cc.yml | 4 +--- .github/workflows/test_cuda.yml | 2 +- pyproject.toml | 4 +++- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/test_cc.yml b/.github/workflows/test_cc.yml index 2853a420c9..799a55e9ff 100644 --- a/.github/workflows/test_cc.yml +++ b/.github/workflows/test_cc.yml @@ -47,11 +47,9 @@ 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: ${{ !matrix.check_memleak }} diff --git a/.github/workflows/test_cuda.yml b/.github/workflows/test_cuda.yml index 3cb75ecf1a..d7ff72bafa 100644 --- a/.github/workflows/test_cuda.yml +++ b/.github/workflows/test_cuda.yml @@ -50,7 +50,7 @@ jobs: - run: python -m uv pip install --system "tensorflow>=2.15.0rc0" "torch>=2.2.0" - run: | export TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)') - python -m uv pip install --system -v -e .[gpu,test,lmp,cu12,torch] mpi4py "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz" + python -m uv pip install --system -v -e .[gpu,test,lmp,cu12,torch] mpi4py env: DP_VARIANT: cuda DP_ENABLE_NATIVE_OPTIMIZATION: 1 diff --git a/pyproject.toml b/pyproject.toml index 2f04857daf..75aab35936 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -69,7 +69,9 @@ 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",