Merge pull request #4 from arcann-chem/develop #4
Workflow file for this run
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| name: XYZ Frame Extractor tests Requirements | |
| on: [push, pull_request] | |
| jobs: | |
| test: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.10 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.10" | |
| - name: Install dependencies | |
| run: | | |
| pip install -r requirements.txt | |
| - name: Run xyz_frame_extractor and verify outputs | |
| run: | | |
| python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_nothing.xyz --stride 2 --skip 1 --mode nothing | |
| python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_copy.xyz --stride 2 --skip 1 --mode copy | |
| python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_lattice_3.xyz --stride 2 --skip 1 --mode extended --lattice "19.734 19.734 19.734" | |
| python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_lattice_9.xyz --stride 2 --skip 1 --mode extended --lattice "19.734 0.0 0.0 0.0 19.734 0.0 0.0 0.0 19.734" | |
| python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_cell.xyz --stride 2 --skip 1 --mode extended --cell_file examples/original_trajectories/water-MD_NVT-Cell.cell | |
| python -m xyz_frame_extractor examples/original_trajectories/water-MD_NPT-Trajectory.xyz water-MD_NPT-Trajectory_2_1_nothing.xyz --stride 2 --skip 1 --mode nothing | |
| python -m xyz_frame_extractor examples/original_trajectories/water-MD_NPT-Trajectory.xyz water-MD_NPT-Trajectory_2_1_copy.xyz --stride 2 --skip 1 --mode copy | |
| python -m xyz_frame_extractor examples/original_trajectories/water-MD_NPT-Trajectory.xyz water-MD_NPT-Trajectory_2_1_cell.xyz --stride 2 --skip 1 --mode extended --cell_file examples/original_trajectories/water-MD_NPT-Cell.cell | |
| # Verification step | |
| for file in water-MD_NVT-Trajectory_2_1_nothing.xyz water-MD_NVT-Trajectory_2_1_copy.xyz water-MD_NVT-Trajectory_2_1_lattice_3.xyz water-MD_NVT-Trajectory_2_1_lattice_9.xyz water-MD_NVT-Trajectory_2_1_cell.xyz water-MD_NPT-Trajectory_2_1_nothing.xyz water-MD_NPT-Trajectory_2_1_copy.xyz water-MD_NPT-Trajectory_2_1_cell.xyz | |
| do | |
| diff $file examples/ref_trajectories/$file | |
| done |