Tests #15
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| 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: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| include: | |
| - os: ubuntu-22.04 | |
| extra-ldflags: -Wl,--disable-new-dtags | |
| - os: macos-14 | |
| steps: | |
| - name: checkout regtests | |
| uses: actions/checkout@v4 | |
| - name: checkout plumed2 | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: 'lab-cosmo/plumed2' | |
| ref: 'action-metatensor' | |
| path: 'plumed2' | |
| - name: setup python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.12' | |
| - name: setup rust | |
| uses: dtolnay/rust-toolchain@master | |
| with: | |
| toolchain: stable | |
| - name: install dependencies | |
| env: | |
| PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu | |
| run: | | |
| pip install --upgrade pip | |
| pip install torch==2.3.0 | |
| pip install "metatensor-torch >=0.5.1,<0.6.0" | |
| # install a specific commit of rascaline. This should be changed | |
| # whenever there is a breaking change in rascaline or we make a | |
| # release on PyPI | |
| pip install cmake setuptools wheel packaging | |
| pip install wigners | |
| pip install --no-deps --no-build-isolation --check-build-dependencies "rascaline @ git+https://github.com/luthaf/rascaline@5348132" | |
| pip install --no-deps --no-build-isolation --check-build-dependencies "rascaline-torch @ git+https://github.com/luthaf/rascaline@5348132#subdirectory=python/rascaline-torch" | |
| - name: configure plumed | |
| run: | | |
| TORCH_CMAKE_PREFIX=$(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 |