Using openbabel which is more permissive #135
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| name: CI | |
| on: [push, pull_request] | |
| jobs: | |
| tests: | |
| name: Test on ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, Program=${{ matrix.conda-env }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: ["ubuntu-latest"] | |
| python-version: ["3.8", "3.9"] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Create Environment | |
| uses: conda-incubator/[email protected] | |
| with: | |
| activate-environment: ties | |
| environment-file: environment.yml | |
| python-version: ${{ matrix.python-version }} | |
| auto-update-conda: true | |
| auto-activate-base: false | |
| show-channel-urls: true | |
| mamba-version: "*" | |
| miniforge-version: latest | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| - name: Environment Information | |
| shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list --show-channel-urls | |
| - name: Install ties | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install -v . | |
| - name: Install pytest | |
| shell: bash -l {0} | |
| run: | | |
| pip install pytest | |
| - name: Run pytest | |
| shell: bash -l {0} | |
| run: | | |
| cd $(mktemp -d) | |
| python -m ties.testing.run | |
| # - name: Simple Ligand renaming | |
| # run: | | |
| # cd ties/examples/mol2_2ligands_MCL1 | |
| # python3 lig_api.py | |
| - name: Use min API | |
| shell: bash -l {0} | |
| run: | | |
| cd ties/examples/mol2_2ligands_MCL1 | |
| python3 min_api.py | |
| python3 .test_min_api.py | |
| - name: Use API | |
| shell: bash -l {0} | |
| run: | | |
| cd ties/examples/mol2_2ligands_MCL1 | |
| python3 api.py | |
| - name: CMD hybrid | |
| shell: bash -l {0} | |
| run: | | |
| cd ties/examples/mol2_2ligands_MCL1 | |
| ties -l l02.mol2 l03.mol2 -nc -1 -dir cmdties | |
| - name: CMD with protein | |
| shell: bash -l {0} | |
| run: | | |
| cd ties/examples/mol2_2ligands_MCL1 | |
| ties -l l02.mol2 l03.mol2 -nc -1 -dir cmdties_protein -p protein.pdb |