Tests #22
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: Tests | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| # Check all PR | |
| schedule: | |
| # run at 10am on every Monday | |
| - cron: '0 10 * * 1' | |
| jobs: | |
| rust-tests: | |
| runs-on: ${{ matrix.os }} | |
| name: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| include: | |
| - os: ubuntu-22.04 | |
| extra-ldflags: -Wl,--disable-new-dtags | |
| - os: macos-14 | |
| steps: | |
| - name: checkout regtests | |
| uses: actions/checkout@v4 | |
| - name: checkout plumed2 | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: 'plumed/plumed2' | |
| path: 'plumed2' | |
| - name: setup python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.12' | |
| - name: setup rust | |
| uses: dtolnay/rust-toolchain@master | |
| with: | |
| toolchain: stable | |
| - name: install dependencies | |
| env: | |
| PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu | |
| run: | | |
| pip install --upgrade pip | |
| pip install torch==2.3.0 | |
| pip install "metatensor-torch >=0.5.1,<0.6.0" | |
| # install a specific commit of rascaline. This should be changed | |
| # whenever there is a breaking change in rascaline or we make a | |
| # release on PyPI | |
| pip install cmake setuptools wheel packaging | |
| pip install wigners | |
| pip install --no-deps --no-build-isolation --check-build-dependencies "rascaline @ git+https://github.com/luthaf/rascaline@5348132" | |
| pip install --no-deps --no-build-isolation --check-build-dependencies "rascaline-torch @ git+https://github.com/luthaf/rascaline@5348132#subdirectory=python/rascaline-torch" | |
| - name: configure plumed | |
| run: | | |
| TORCH_CMAKE_PREFIX=$(python -c "import torch; print(torch.utils.cmake_prefix_path)") | |
| TORCH_PREFIX=$(cd "$TORCH_CMAKE_PREFIX/../.." && pwd) | |
| METATENSOR_CMAKE_PREFIX=$(python -c "import metatensor; print(metatensor.utils.cmake_prefix_path)") | |
| METATENSOR_PREFIX=$(cd "$METATENSOR_CMAKE_PREFIX/../.." && pwd) | |
| METATENSOR_TORCH_CMAKE_PREFIX=$(python -c "import metatensor.torch; print(metatensor.torch.utils.cmake_prefix_path)") | |
| METATENSOR_TORCH_PREFIX=$(cd "$METATENSOR_TORCH_CMAKE_PREFIX/../.." && pwd) | |
| TORCH_CPPFLAGS="-D_GLIBCXX_USE_CXX11_ABI=0" | |
| TORCH_INCLUDES="-I$TORCH_PREFIX/include -isystem $TORCH_PREFIX/include/torch/csrc/api/include" | |
| CPPFLAGS="$TORCH_INCLUDES $TORCH_CPPFLAGS -isystem $METATENSOR_PREFIX/include -isystem $METATENSOR_TORCH_PREFIX/include $CPPFLAGS" | |
| LDFLAGS="-L$TORCH_PREFIX/lib -L$METATENSOR_PREFIX/lib -L$METATENSOR_TORCH_PREFIX/lib $LDFLAGS" | |
| LDFLAGS="$LDFLAGS -Wl,-rpath,$TORCH_PREFIX/lib" | |
| LDFLAGS="$LDFLAGS -Wl,-rpath,$METATENSOR_PREFIX/lib -Wl,-rpath,$METATENSOR_TORCH_PREFIX/lib" | |
| LDFLAGS="$LDFLAGS ${{ matrix.extra-ldflags }}" | |
| cd plumed2 | |
| ./configure --disable-mpi \ | |
| --enable-libtorch \ | |
| --enable-metatensor \ | |
| --enable-modules=all \ | |
| LDFLAGS="$LDFLAGS" CPPFLAGS="$CPPFLAGS" | |
| - name: show 'config.log' | |
| if: always() | |
| run: cat plumed2/config.log | |
| - name: build plumed | |
| run: | | |
| cd plumed2 | |
| make -j2 | |
| - name: run regression tests | |
| run: | | |
| source plumed2/sourceme.sh | |
| make |