call get forces in run dft method #494
Workflow file for this run
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| name: flare | |
| on: | |
| push: | |
| branches: | |
| - '**' | |
| pull_request: | |
| branches: | |
| - '**' | |
| schedule: | |
| - cron: '0 0 * * 0' | |
| jobs: | |
| build: | |
| strategy: | |
| matrix: | |
| omp: [OFF, ON] | |
| lapack: [OFF, ON] | |
| python-version: ["3.7", "3.8"] | |
| name: "(OpenMP, Lapack, Python) =" | |
| runs-on: ubuntu-latest | |
| env: | |
| BUILD_DIR: build_${{ matrix.omp }}_${{ matrix.lapack }} | |
| CC: gcc-9 | |
| CXX: g++-9 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Build | |
| run: | | |
| sudo apt install liblapacke liblapacke-dev libopenmpi-dev | |
| mkdir ${BUILD_DIR} | |
| cd ${BUILD_DIR} | |
| if [ "${{ matrix.omp }}" = "ON" ]; then | |
| unset NO_OMP | |
| else | |
| export NO_OMP=1 | |
| fi | |
| if [ "${{ matrix.lapack }}" = "ON" ]; then | |
| unset NO_LAPACK | |
| else | |
| export NO_LAPACK=1 | |
| fi | |
| echo "OpenMP ${{ matrix.omp }}" | |
| echo "Lapack ${{ matrix.lapack }}" | |
| cmake .. | |
| cmake --build . -j4 | |
| cd ctests | |
| ./tests | |
| - name: Install LAMMPS | |
| run: | | |
| git clone --depth 1 --branch release https://github.com/lammps/lammps.git lammps | |
| cd lammps/src | |
| cp pair_hybrid.* pair_lj_cut.* .. | |
| rm pair_*.cpp pair_*.h | |
| mv ../pair_hybrid.* ../pair_lj_cut.* . | |
| cp MANYBODY/pair_tersoff.* . | |
| rm MANYBODY/pair_*.* | |
| rm MANYBODY/fix_*.* | |
| mv pair_tersoff.* MANYBODY/ | |
| cp KOKKOS/pair_kokkos.* . | |
| rm KOKKOS/pair_*.* | |
| mv pair_kokkos.* KOKKOS/ | |
| cd ../.. | |
| cd lammps_plugins | |
| ./install.sh $(pwd)/../lammps | |
| cd .. | |
| sudo cp -r ${BUILD_DIR}/External/Eigen3/Eigen /usr/include | |
| cd lammps | |
| mkdir build | |
| cd build | |
| cmake ../cmake -DPKG_KOKKOS=ON -DKokkos_ENABLE_OPENMP=ON -DPKG_MANYBODY=ON | |
| make -j4 | |
| - name: Pip install | |
| run: | | |
| pip install -e .[docs,tests] | |
| - name: Patch ASE | |
| run: | | |
| ase_file="$(dirname $(python3 -c 'import ase; print(ase.__file__)'))/calculators/lammpsrun.py" | |
| sed -i 's/line.startswith(_custom_thermo_mark)/line.strip\(\).startswith\("Step"\)/g' $ase_file | |
| - name: Run tests | |
| run: | | |
| export lmp=$(pwd)/lammps/build/lmp | |
| cd tests | |
| pytest | |
| - name: Run LAMMPS tests with Kokkos | |
| run: | | |
| export lmp="$(pwd)/lammps/build/lmp -k on t 4 -sf kk -pk kokkos newton on neigh half" | |
| cd tests | |
| pytest test_lammps.py | |
| - name: Run tutorial | |
| run: | | |
| pip install -U jupyter nbconvert | |
| cp tutorials/sparse_gp_tutorial.ipynb tutorial.ipynb | |
| jupyter nbconvert --to script tutorial.ipynb | |
| sed -i '/^get_ipython()/s/^/# /' tutorial.py | |
| sed -i '/^plt/s/^/# /' tutorial.py | |
| wget http://quantum-machine.org/gdml/data/npz/md17_aspirin.npz | |
| wget https://www.ctcms.nist.gov/potentials/Download/1999--Mishin-Y-Farkas-D-Mehl-M-J-Papaconstantopoulos-D-A--Al/2/Al99.eam.alloy | |
| python tutorial.py | |
| rm Al* aluminum.txt aspirin.txt md17_aspirin.npz tutorial.ipynb tutorial.py | |
| - name: Run Doxygen | |
| uses: mattnotmitt/doxygen-action@v1.9.8 | |
| with: | |
| doxyfile-path: "./Doxyfile" | |
| working-directory: "./docs" | |
| - name: Run Sphinx | |
| run: | | |
| sudo apt-get install pandoc | |
| export PYTHONPATH=$PYTHONPATH:$PWD/lammps/python | |
| cd docs | |
| pwd | |
| ls | |
| make html | |
| - name: Publish the docs | |
| uses: peaceiris/actions-gh-pages@v4 | |
| with: | |
| github_token: ${{ secrets.GITHUB_TOKEN }} | |
| publish_dir: ./docs/build/html | |
| if: github.event_name == 'pull_request' && matrix.lapack == 'on' && matrix.omp == 'on' |