CI.yaml

name: CI

on:
  push:
    branches:
      - "main"
  pull_request:
    branches:
      - "main"
  schedule:
    - cron: "0 0 * * *"

defaults:
  run:
    shell: bash -l {0}

jobs:
  test:
    name: 🖥️ ${{ matrix.os }}, 🐍=${{ matrix.python-version }}
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os:
          - macOS-latest
          - ubuntu-latest
        python-version:
          - "3.10"
          - "3.11"
          - "3.12"

    steps:
      - uses: actions/checkout@v3

      - name: Additional info about the build
        run: |
          uname -a
          df -h
          ulimit -a
          
      - name: Install conda environment
        uses: mamba-org/setup-micromamba@v1
        with:
          environment-file: devtools/conda-envs/test_env.yaml
          create-args: >-
            python=${{ matrix.python-version }}

      - name: Install DE-ForceFields
        run: |
          python -m pip install .

      - name: PyTest
        run: |
          pytest -v  deforcefields/tests/