tests.yml

name: Tests

on:
  push:
    branches: [master]
  pull_request:

jobs:
  build-linux:
    runs-on: ubuntu-latest
    strategy:
      max-parallel: 5

    steps:
    # 1. Checkout repository
    - name: Checkout source
      uses: actions/checkout@v4

    # 2. Set up micromamba environment
    - name: Setup micromamba with test environment
      uses: mamba-org/setup-micromamba@v1
      with:
        environment-file: environment.yml
        environment-name: test-env
        create-args: ""
        init-shell: bash
        generate-run-shell: true

    # 3. Install local and dev dependencies using uv
    - name: Install Python dependencies with uv
      shell: micromamba-shell {0}
      run: |
        uv pip install -e '.[dev]'

    # 4. Set up environment variables for LAMMPS
    - name: Configure LAMMPS paths
      shell: micromamba-shell {0}
      run: |
        echo "LAMMPS_POTENTIALS=$GITHUB_WORKSPACE/mcmc/potentials" >> $GITHUB_ENV
        echo "LAMMPS_COMMAND=$(which lmp)" >> $GITHUB_ENV
        echo "ASE_LAMMPSRUN_COMMAND=$(which lmp)" >> $GITHUB_ENV

    # 5. Display environment variables for debugging
    - name: Print LAMMPS paths
      shell: micromamba-shell {0}
      run: |
        echo "LAMMPS_POTENTIALS = $LAMMPS_POTENTIALS"
        echo "LAMMPS_COMMAND = $LAMMPS_COMMAND"
        echo "ASE_LAMMPSRUN_COMMAND = $ASE_LAMMPSRUN_COMMAND"

    # 6. Run test suite
    - name: Run tests with pytest
      shell: micromamba-shell {0}
      run: |
        pytest --capture=no --cov --cov-report=xml