CI.yml

name: CI

on: [push]

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: ["3.9", "3.10", "3.11"]

    steps:
      - uses: actions/checkout@v4

      - name: Additional info about the build
        shell: bash
        run: |
          uname -a
          df -h
          ulimit -a

      - name: Create Environment
        uses: mamba-org/setup-micromamba@v2
        with:
          environment-file: environment.yml
          environment-name: ties
          create-args: >-
            python=${{ matrix.python-version }}

      - 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 --no-deps .

      - name: Install pytest
        shell: bash -l {0}
        run: |
          pip install pytest

      - name: Run pytest
        shell: bash -l {0}
        run: |
          cd ties/testing
          python -m pytest

  #    - 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