Boilerplate GHA script

[mattwthompson]

Here is a starting point for a GitHub Actions script that runs CI. This assumes some structural similarity to the MolSSI cookiecutter (python -m pip install . should install the package, there should be a conda environment specified in devtools/conda-envs/test_env.yaml) but with some small modifications. The only necessary modification to get this running off the shelf should be updating PACKAGE_NAME_HERE

name: ci

on:
  push:
    branches:
      - "master"
      - "maintenance/.+"
  pull_request:
    branches:
      - "master"
      - "maintenance/.+"
  schedule:
    # Run a cron job once daily
    - cron: "0 3 * * *"

jobs:
  test:
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [macOS-latest, ubuntu-latest]
        python-version: [3.6, 3.7]
    env:
      PYVER: "${{ matrix.python-version }}"
      PACKAGE: PACKAGE_NAME_HERE  # Replace with the name of your package

    steps:
    - uses: actions/checkout@v2

    - uses: conda-incubator/setup-miniconda@v2
      with:
        python-version: ${{ matrix.python-version }}
        activate-environment: test
        channel-priority: true
        environment-file: devtools/conda-envs/test_env.yaml
        auto-activate-base: false

    - name: Additional info about the build
      shell: bash
      run: |
        uname -a
        df -h
        ulimit -a

    - name: Environment Information
      shell: bash -l {0}
      run: |
        conda info --all
        conda list

    - name: Install package
      shell: bash -l {0}
      run: |
        python -m pip install --no-deps .

    - name: Run tests
      shell: bash -l {0}
      run: |
        PYTEST_ARGS=" -v --cov=$PACKAGE --cov-report=xml --cov-config=setup.cfg"
        pytest $PYTEST_ARGS $PACKAGE

    - name: Codecov
      uses: codecov/codecov-action@v1
      with:
        file: ./coverage.xml
        fail_ci_if_error: true

[jaimergp]

This is awesome! Thanks for putting it together.

Only a few comments:

• I think mamba-version is not ready for production usage yet (some inconsistencies between solved envs with conda env).
• conda info could be conda info --all.
• PACKAGE_NAME_HERE can be exported as an environment variable in jobs.tests.env.
• CI_OS: ${{ matrix.os }} is not needed now that we use Goanpeca's action.
• What about including some scheduled crons?

[mattwthompson]

Thanks for the feedback!

I think mamba-version is not ready for production usage yet (some inconsistencies between solved envs with conda env).

Done - I like that this can be configured with only 1-2 lines changed, not needing an extra file or several lines changed

conda info could be conda info --all.
PACKAGE_NAME_HERE can be exported as an environment variable in jobs.tests.env.
CI_OS: ${{ matrix.os }} is not needed now that we use Goanpeca's action.
What about including some scheduled crons?

Agre on each, and done too!

[jaimergp]

Awesome, thanks!

[mattwthompson]

What was once goanpeca/setup-miniconda needs to now be conda-incubator/setup-miniconda. The author forked it from the org, so something will be downloaded by an script, but that is not guaranteed to be updated and should not be used in general. See for details/updates: conda-incubator/setup-miniconda#70

[mattwthompson]

I've updated the above script to reflect the conda-incubator/setup-miniconda bump to v2

[mattwthompson]

Based on discussion in conda-incubator/setup-miniconda#129, it is probably better to run cron jobs a few hours before or after midnight UTC, since that's when everybody else runs their cron jobs and Anaconda's servers are less reliable then (for non-cached channels; conda-forge and the defaults channel should be fine, but the omnia channel is very flaky). I've updated the script at the top to run at 3am UTC

[mattwthompson]

Note a small syntax fix that @mikemhenry found, which will be necessary to have YAML resolve 3.10 as 3.10 and not 3.1: https://github.com/openforcefield/openff-interchange/pull/359/files