Exit CP2K applications more reliably #990
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# This workflow will install Python dependencies, run tests and lint with a single version of Python | |
# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python | |
name: CI | |
on: [push, pull_request] | |
permissions: | |
contents: read | |
defaults: | |
run: | |
shell: bash -el {0} # Lets conda work | |
jobs: | |
build: | |
strategy: | |
matrix: | |
os: [ubuntu-latest, macos-latest] | |
max-parallel: 5 | |
runs-on: ${{ matrix.os }} | |
timeout-minutes: 30 | |
steps: | |
- uses: actions/checkout@v3 | |
- uses: conda-incubator/setup-miniconda@v2 | |
with: | |
environment-file: ${{ matrix.os == 'ubuntu-latest' && 'envs/environment-cpu.yml' || 'envs/environment-macos.yml' }} | |
activate-environment: test | |
auto-activate-base: true | |
auto-update-conda: false | |
remove-profiles: true | |
architecture: x64 | |
clean-patched-environment-file: true | |
run-post: true | |
use-mamba: true | |
miniforge-version: latest | |
- name: Display Environment | |
run: conda list | |
- name: Install test dependencies | |
run: | | |
pip install -e .[test] | |
- name: Lint with flake8 | |
run: | | |
pip install flake8 | |
flake8 examol tests | |
- name: Add quantum chemistry tools (Linux) | |
if: ${{ matrix.os == 'ubuntu-latest' }} | |
run: | | |
sudo apt-get update | |
sudo apt install -y cp2k | |
- name: Run example | |
run: examol run examples/redoxmers/spec.py:spec | |
- name: Test with pytest | |
if: ${{ matrix.os == 'ubuntu-latest' }} | |
run: pytest --cov=examol --timeout=300 tests | |
- name: Coveralls | |
if: ${{ matrix.os == 'ubuntu-latest' }} | |
run: | | |
pip install coveralls | |
coveralls --service=github | |
env: | |
GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} |