change neighflag requests, LAMMPS now requires 'newton on neigh half'… #86
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| 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/ |