some cleaning #31
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: ${{ secrets.GITHUB_TOKEN }} | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install torch==${TORCH} -f https://download.pytorch.org/whl/cpu/torch_stable.html | |
| pip install pytest | |
| pip install pytest-xdist[psutil] | |
| pip install mkl-include | |
| - name: Install NequIP | |
| env: | |
| NEQUIP: "${{ matrix.nequip-branch }}" | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| run: | | |
| pip install --upgrade-strategy only-if-needed "https://github.com/mir-group/nequip/archive/${NEQUIP}.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_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'` -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 | |
| PYTHONHASHSEED=0 LAMMPS=`pwd`/lammps_dir/lammps/build/lmp pytest -n auto tests/ |