CI.yml

name: CI

on:
  push:
    branches:
      - "main"
  pull_request:
    branches:
      - "main"
  schedule:
    - cron: "0 0 * * 0" # Run every Sunday at 0:00

jobs:
  test:
    runs-on: "ubuntu-latest"
    defaults: # Needed for conda
      run:
        shell: bash -l {0}

    steps:
      - name: Check out
        uses: actions/checkout@v2

      - name: Create a conda environment
        uses: conda-incubator/setup-miniconda@v2
        with:
          activate-environment: torchmd-net
          environment-file: environment.yml
          miniforge-variant: Mambaforge
          use-mamba: true

      - name: Install the package
        run: pip -vv install .

      - name: List the conda environment
        run: conda list

      - name: Lint with flake8
        run: |
          # stop the build if there are Python syntax errors or undefined names
          flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
          # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
          flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics

      - name: Run tests
        run: pytest -v -s

      - name: Test torchmd-train utility
        run: torchmd-train --help