Add stress, precision support, compute (#43) #83
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: Run LAMMPS-Python tests | |
| on: [push, pull_request] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: [3.9] | |
| torch-version: [1.11.0] | |
| nequip-branch: ["main"] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| env: | |
| TORCH: "${{ matrix.torch-version }}" | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| run: | | |
| sudo apt update | |
| sudo apt install -y cmake | |
| python -m pip install --upgrade pip | |
| pip install torch==${TORCH} -f https://download.pytorch.org/whl/cpu/torch_stable.html | |
| pip install pytest mkl-include | |
| wget -q https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-$TORCH%2Bcpu.zip | |
| unzip -q libtorch-cxx11-abi-shared-with-deps-$TORCH+cpu.zip | |
| - name: Install MPI | |
| run: | | |
| sudo apt install -y libopenmpi-dev --fix-missing | |
| - name: Install NequIP | |
| env: | |
| NEQUIP: "${{ matrix.nequip-branch }}" | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| run: | | |
| pip install "https://github.com/mir-group/nequip/archive/main.zip" | |
| # git clone --depth=1 "https://github.com/mir-group/allegro" | |
| # cd allegro | |
| # pip install . | |
| pip install "https://github.com/mir-group/allegro/archive/main.zip" | |
| - name: Fetch and build LAMMPS | |
| run: | | |
| mkdir lammps_dir/ | |
| cd lammps_dir/ | |
| git clone --depth 1 "https://github.com/lammps/lammps" | |
| cd .. | |
| ./patch_lammps.sh lammps_dir/lammps/ | |
| cd lammps_dir/lammps/ | |
| mkdir build/ | |
| cd build/ | |
| cmake ../cmake -DCMAKE_BUILD_TYPE=Release -DPKG_KOKKOS=ON -DKokkos_ENABLE_OPENMP=ON -DCMAKE_PREFIX_PATH=../../../libtorch -DMKL_INCLUDE_DIR=`python -c "import sysconfig;from pathlib import Path;print(Path(sysconfig.get_paths()[\"include\"]).parent)"` | |
| make -j$(nproc) | |
| echo "LAMMPS in dir" | |
| pwd | |
| ls lmp | |
| cd ../../.. | |
| echo "Now in dir" | |
| pwd | |
| - name: Run tests with pytest | |
| run: | | |
| # See https://github.com/pytest-dev/pytest/issues/1075 | |
| LAMMPS=`pwd`/lammps_dir/lammps/build/lmp pytest tests/ |