python-tests.yaml

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@v2
        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

  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

  # 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

  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