tests.yml

name: Tests

on:
  push:
    branches: [master]
  pull_request:

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

    steps:
    - uses: actions/checkout@v4
    - name: Set up Python 3.11
      uses: actions/setup-python@v3
      with:
        python-version: '3.11'
    - name: Add conda to system path
      run: |
        # $CONDA is an environment variable pointing to the root of the miniconda directory
        echo $CONDA/bin >> $GITHUB_PATH
    - name: Install conda dependencies
      run: |
        conda env update --file environment.yml --name base
    - name: Install pip dependencies
      run: |
        pip install -e '.[dev]'
    - name: Append LAMMPS paths
      run: |
        echo "LAMMPS_POTENTIALS=$GITHUB_WORKSPACE/mcmc/potentials" >> $GITHUB_ENV
        echo "LAMMPS_COMMAND=$CONDA/bin/lmp" >> $GITHUB_ENV
        echo "ASE_LAMMPSRUN_COMMAND=$CONDA/bin/lmp" >> $GITHUB_ENV
    - name: Check LAMMPS paths
      run: |
        echo "LAMMPS_POTENTIALS = $LAMMPS_POTENTIALS"
        echo "LAMMPS_COMMAND = $LAMMPS_COMMAND"
        echo "ASE_LAMMPSRUN_COMMAND = $ASE_LAMMPSRUN_COMMAND"
        which python
        ls $CONDA/bin/lmp
        ls $CONDA/bin/lmp_serial
    - name: Test with pytest
      run: |
        pytest --capture=no --cov --cov-report=xml