attempt fix empty domains also in non-Kokkos pair and compute (#45), … #81
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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/ |