tests.yml

name: Tests

on:
  push:
    branches: [master]
  pull_request:

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

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

    # Setup micromamba and Python environment
    - name: Setup micromamba with test environment
      uses: mamba-org/setup-micromamba@v1
      with:
        environment-file: environment.yml    # Make sure uv is included in this file OR:
        environment-name: test-env
        create-args: >-
          uv
          torch>=2.1.0,<2.6.0
        init-shell: bash
        generate-run-shell: true

    # Install Python dependencies using uv
    - name: Install Python dependencies with uv
      shell: micromamba-shell bash
      run: |
        uv pip install -e '.[dev]'

    # Set up environment variables for LAMMPS
    - name: Configure LAMMPS paths
      shell: micromamba-shell bash
      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

    # Display configured LAMMPS paths (for debugging)
    - name: Print LAMMPS paths
      shell: micromamba-shell bash
      run: |
        echo "LAMMPS_POTENTIALS = $LAMMPS_POTENTIALS"
        echo "LAMMPS_COMMAND = $LAMMPS_COMMAND"
        echo "ASE_LAMMPSRUN_COMMAND = $ASE_LAMMPSRUN_COMMAND"

    # Run tests
    - name: Run tests with pytest
      shell: micromamba-shell bash
      run: |
        pytest --capture=no --cov --cov-report=xml