lmp: let fparam_do_compute not execute by default #3725
Workflow file for this run
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| on: | |
| push: | |
| pull_request: | |
| name: Test C++ | |
| jobs: | |
| testcc: | |
| name: Test C++ | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.11' | |
| - name: Setup MPI | |
| uses: mpi4py/setup-mpi@v1 | |
| with: | |
| mpi: mpich | |
| - run: python -m pip install tensorflow | |
| - run: source/install/test_cc_local.sh | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| TF_INTRA_OP_PARALLELISM_THREADS: 1 | |
| TF_INTER_OP_PARALLELISM_THREADS: 1 | |
| LMP_CXX11_ABI_0: 1 | |
| # test lammps | |
| # ASE issue: https://gitlab.com/ase/ase/-/merge_requests/2843 | |
| # TODO: remove ase version when ase has new release | |
| - run: | | |
| python -m pip install -U pip | |
| python -m pip install -e .[cpu,test,lmp] "ase @ https://github.com/rosswhitfield/ase/archive/edd03571aff6944b77b4a4b055239f3c3e4eeb66.zip" | |
| env: | |
| DP_BUILD_TESTING: 1 | |
| - run: pytest --cov=deepmd source/lmp/tests | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| TF_INTRA_OP_PARALLELISM_THREADS: 1 | |
| TF_INTER_OP_PARALLELISM_THREADS: 1 | |
| LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp | |
| LD_LIBRARY_PATH: ${{ github.workspace }}/dp_test/lib | |
| # test ipi | |
| - run: pytest --cov=deepmd source/ipi/tests | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| TF_INTRA_OP_PARALLELISM_THREADS: 1 | |
| TF_INTER_OP_PARALLELISM_THREADS: 1 | |
| PATH: ${{ github.workspace }}/dp_test/bin:$PATH | |
| LD_LIBRARY_PATH: ${{ github.workspace }}/dp_test/lib | |
| - uses: codecov/codecov-action@v3 | |
| with: | |
| gcov: true | |
| pass: | |
| name: Pass testing C++ | |
| needs: [testcc] | |
| runs-on: ubuntu-latest | |
| if: always() | |
| steps: | |
| - name: Decide whether the needed jobs succeeded or failed | |
| uses: re-actors/alls-green@release/v1 | |
| with: | |
| jobs: ${{ toJSON(needs) }} |