Tests CMIP wf #53
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| name: Python workflow Tests | |
| on: | |
| push: | |
| paths: | |
| - biobb_wf_amber_abc_setup/python/workflow.env.yml | |
| - biobb_wf_amber_abc_setup/python/workflow.py | |
| - biobb_wf_amber_abc_setup/python/workflow.yml | |
| - biobb_wf_amber_md_setup/python/workflow.env.yml | |
| - biobb_wf_amber_md_setup/python/workflow.py | |
| - biobb_wf_amber_md_setup/python/workflow.yml | |
| - biobb_wf_amber_md_setup_lig/python/workflow.env.yml | |
| - biobb_wf_amber_md_setup_lig/python/workflow.py | |
| - biobb_wf_amber_md_setup_lig/python/workflow.yml | |
| - biobb_wf_cmip/python/workflow.env.yml | |
| - biobb_wf_cmip/python/workflow.py | |
| - biobb_wf_cmip/python/workflow.yml | |
| - biobb_wf_dna_helparms/python/workflow.env.yml | |
| - biobb_wf_dna_helparms/python/workflow.py | |
| - biobb_wf_dna_helparms/python/workflow.yml | |
| - biobb_wf_flexdyn/python/workflow.env.yml | |
| - biobb_wf_flexdyn/python/workflow.py | |
| - biobb_wf_flexdyn/python/workflow.yml | |
| - biobb_wf_flexserv/python/workflow.env.yml | |
| - biobb_wf_flexserv/python/workflow.py | |
| - biobb_wf_flexserv/python/workflow.yml | |
| - biobb_wf_godmd/python/workflow.env.yml | |
| - biobb_wf_godmd/python/workflow.py | |
| - biobb_wf_godmd/python/workflow.yml | |
| - biobb_wf_ligand_parameterization/python/workflow.env.yml | |
| - biobb_wf_ligand_parameterization/python/workflow.py | |
| - biobb_wf_ligand_parameterization/python/workflow.yml | |
| - biobb_wf_md_setup/python/workflow.env.yml | |
| - biobb_wf_md_setup/python/workflow.py | |
| - biobb_wf_md_setup/python/workflow.yml | |
| - biobb_wf_md_setup_mutations/python/workflow.env.yml | |
| - biobb_wf_md_setup_mutations/python/workflow.py | |
| - biobb_wf_md_setup_mutations/python/workflow.yml | |
| # - biobb_wf_pmx_tutorial/python/workflow.env.yml | |
| # - biobb_wf_pmx_tutorial/python/workflow.py | |
| # - biobb_wf_pmx_tutorial/python/workflow.yml | |
| - biobb_wf_protein_md_analysis/python/workflow.env.yml | |
| - biobb_wf_protein_md_analysis/python/workflow.py | |
| - biobb_wf_protein_md_analysis/python/workflow.yml | |
| - biobb_wf_protein-complex_md_setup/python/workflow.env.yml | |
| - biobb_wf_protein-complex_md_setup/python/workflow.py | |
| - biobb_wf_protein-complex_md_setup/python/workflow.yml | |
| - biobb_wf_structure_checking/python/workflow.env.yml | |
| - biobb_wf_structure_checking/python/workflow.py | |
| - biobb_wf_structure_checking/python/workflow.yml | |
| - biobb_wf_virtual-screening_fpocket/python/workflow.env.yml | |
| - biobb_wf_virtual-screening_fpocket/python/workflow.py | |
| - biobb_wf_virtual-screening_fpocket/python/workflow.yml | |
| workflow_dispatch: | |
| jobs: | |
| filter-files: | |
| name: Filter Files | |
| runs-on: self-hosted | |
| outputs: | |
| biobb_wf_amber_abc_setup_changed: ${{ steps.filter.outputs.biobb_wf_amber_abc_setup }} | |
| biobb_wf_amber_md_setup_changed: ${{ steps.filter.outputs.biobb_wf_amber_md_setup }} | |
| biobb_wf_amber_md_setup_lig_changed: ${{ steps.filter.outputs.biobb_wf_amber_md_setup_lig }} | |
| biobb_wf_cmip_changed: ${{ steps.filter.outputs.biobb_wf_cmip }} | |
| biobb_wf_dna_helparms_changed: ${{ steps.filter.outputs.biobb_wf_dna_helparms }} | |
| biobb_wf_flexdyn_changed: ${{ steps.filter.outputs.biobb_wf_flexdyn }} | |
| biobb_wf_flexserv_changed: ${{ steps.filter.outputs.biobb_wf_flexserv }} | |
| biobb_wf_godmd_changed: ${{ steps.filter.outputs.biobb_wf_godmd }} | |
| biobb_wf_ligand_parameterization_changed: ${{ steps.filter.outputs.biobb_wf_ligand_parameterization }} | |
| biobb_wf_md_setup_changed: ${{ steps.filter.outputs.biobb_wf_md_setup }} | |
| biobb_wf_md_setup_mutations_changed: ${{ steps.filter.outputs.biobb_wf_md_setup_mutations }} | |
| # biobb_wf_pmx_tutorial_changed: ${{ steps.filter.outputs.biobb_wf_pmx_tutorial }} | |
| biobb_wf_protein_md_analysis_changed: ${{ steps.filter.outputs.biobb_wf_protein_md_analysis }} | |
| biobb_wf_protein-complex_md_setup_changed: ${{ steps.filter.outputs.biobb_wf_protein-complex_md_setup }} | |
| biobb_wf_structure_checking_changed: ${{ steps.filter.outputs.biobb_wf_structure_checking }} | |
| biobb_wf_virtual-screening_fpocket_changed: ${{ steps.filter.outputs.biobb_wf_virtual-screening_fpocket }} | |
| steps: | |
| - name: Filter Changed Files | |
| id: filter | |
| uses: dorny/paths-filter@v3 | |
| with: | |
| filters: | | |
| biobb_wf_amber_abc_setup: | |
| - "biobb_wf_amber_abc_setup/python/workflow.env.yml" | |
| - "biobb_wf_amber_abc_setup/python/workflow.py" | |
| - "biobb_wf_amber_abc_setup/python/workflow.yml" | |
| biobb_wf_amber_md_setup: | |
| - "biobb_wf_amber_md_setup/python/workflow.env.yml" | |
| - "biobb_wf_amber_md_setup/python/workflow.py" | |
| - "biobb_wf_amber_md_setup/python/workflow.yml" | |
| biobb_wf_amber_md_setup_lig: | |
| - "biobb_wf_amber_md_setup_lig/python/workflow.env.yml" | |
| - "biobb_wf_amber_md_setup_lig/python/workflow.py" | |
| - "biobb_wf_amber_md_setup_lig/python/workflow.yml" | |
| biobb_wf_cmip: | |
| - "biobb_wf_cmip/python/workflow.env.yml" | |
| - "biobb_wf_cmip/python/workflow.py" | |
| - "biobb_wf_cmip/python/workflow.yml" | |
| biobb_wf_dna_helparms: | |
| - "biobb_wf_dna_helparms/python/workflow.env.yml" | |
| - "biobb_wf_dna_helparms/python/workflow.py" | |
| - "biobb_wf_dna_helparms/python/workflow.yml" | |
| biobb_wf_flexdyn: | |
| - "biobb_wf_flexdyn/python/workflow.env.yml" | |
| - "biobb_wf_flexdyn/python/workflow.py" | |
| - "biobb_wf_flexdyn/python/workflow.yml" | |
| biobb_wf_flexserv: | |
| - "biobb_wf_flexserv/python/workflow.env.yml" | |
| - "biobb_wf_flexserv/python/workflow.py" | |
| - "biobb_wf_flexserv/python/workflow.yml" | |
| biobb_wf_godmd: | |
| - "biobb_wf_godmd/python/workflow.env.yml" | |
| - "biobb_wf_godmd/python/workflow.py" | |
| - "biobb_wf_godmd/python/workflow.yml" | |
| biobb_wf_ligand_parameterization: | |
| - "biobb_wf_ligand_parameterization/python/workflow.env.yml" | |
| - "biobb_wf_ligand_parameterization/python/workflow.py" | |
| - "biobb_wf_ligand_parameterization/python/workflow.yml" | |
| biobb_wf_md_setup: | |
| - "biobb_wf_md_setup/python/workflow.env.yml" | |
| - "biobb_wf_md_setup/python/workflow.py" | |
| - "biobb_wf_md_setup/python/workflow.yml" | |
| biobb_wf_md_setup_mutations: | |
| - "biobb_wf_md_setup_mutations/python/workflow.env.yml" | |
| - "biobb_wf_md_setup_mutations/python/workflow.py" | |
| - "biobb_wf_md_setup_mutations/python/workflow.yml" | |
| biobb_wf_pmx_tutorial: | |
| - "biobb_wf_pmx_tutorial/python/workflow.env.yml" | |
| - "biobb_wf_pmx_tutorial/python/workflow.py" | |
| - "biobb_wf_pmx_tutorial/python/workflow.yml" | |
| biobb_wf_protein_md_analysis: | |
| - "biobb_wf_protein_md_analysis/python/workflow.env.yml" | |
| - "biobb_wf_protein_md_analysis/python/workflow.py" | |
| - "biobb_wf_protein_md_analysis/python/workflow.yml" | |
| biobb_wf_protein-complex_md_setup: | |
| - "biobb_wf_protein-complex_md_setup/python/workflow.env.yml" | |
| - "biobb_wf_protein-complex_md_setup/python/workflow.py" | |
| - "biobb_wf_protein-complex_md_setup/python/workflow.yml" | |
| biobb_wf_structure_checking: | |
| - "biobb_wf_structure_checking/python/workflow.env.yml" | |
| - "biobb_wf_structure_checking/python/workflow.py" | |
| - "biobb_wf_structure_checking/python/workflow.yml" | |
| biobb_wf_virtual-screening_fpocket: | |
| - "biobb_wf_virtual-screening_fpocket/python/workflow.env.yml" | |
| - "biobb_wf_virtual-screening_fpocket/python/workflow.py" | |
| - "biobb_wf_virtual-screening_fpocket/python/workflow.yml" | |
| biobb_wf_amber_abc_setup: | |
| name: biobb_wf_amber_abc_setup | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_amber_abc_setup_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_amber_abc_setup | |
| biobb_wf_amber_md_setup: | |
| name: biobb_wf_amber_md_setup | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_amber_md_setup_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_amber_md_setup | |
| biobb_wf_amber_md_setup_lig: | |
| name: biobb_wf_amber_md_setup_lig | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_amber_md_setup_lig_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_amber_md_setup_lig | |
| biobb_wf_dna_helparms: | |
| name: biobb_wf_dna_helparms | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_dna_helparms_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_dna_helparms | |
| biobb_wf_cmip: | |
| name: biobb_wf_cmip | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_cmip_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_cmip | |
| biobb_wf_flexdyn: | |
| name: biobb_wf_flexdyn | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_flexdyn_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_flexdyn | |
| biobb_wf_flexserv: | |
| name: biobb_wf_flexserv | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_flexserv_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_flexserv | |
| biobb_wf_godmd: | |
| name: biobb_wf_godmd | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_godmd_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_godmd | |
| biobb_wf_ligand_parameterization: | |
| name: biobb_wf_ligand_parameterization | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_ligand_parameterization_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_ligand_parameterization | |
| biobb_wf_md_setup: | |
| name: biobb_wf_md_setup | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_md_setup_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_md_setup | |
| runs_on: bsc | |
| biobb_wf_md_setup_mutations: | |
| name: biobb_wf_md_setup_mutations | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_md_setup_mutations_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_md_setup_mutations | |
| runs_on: bsc | |
| # biobb_wf_pmx_tutorial: | |
| # name: biobb_wf_pmx_tutorial | |
| # needs: filter-files | |
| # uses: ./.github/workflows/python-reusable.yaml | |
| # if: needs.filter-files.outputs.biobb_wf_pmx_tutorial_changed == 'true' | |
| # with: | |
| # wf_name: biobb_wf_pmx_tutorial | |
| biobb_wf_protein_md_analysis: | |
| name: biobb_wf_protein_md_analysis | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_protein_md_analysis_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_protein_md_analysis | |
| biobb_wf_protein-complex_md_setup: | |
| name: biobb_wf_protein-complex_md_setup | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_protein-complex_md_setup_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_protein-complex_md_setup | |
| runs_on: bsc | |
| biobb_wf_structure_checking: | |
| name: biobb_wf_structure_checking | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_structure_checking_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_structure_checking | |
| biobb_wf_virtual-screening_fpocket: | |
| name: biobb_wf_virtual-screening_fpocket | |
| needs: filter-files | |
| uses: ./.github/workflows/python-reusable.yaml | |
| if: needs.filter-files.outputs.biobb_wf_virtual-screening_fpocket_changed == 'true' | |
| with: | |
| wf_name: biobb_wf_virtual-screening_fpocket |