PySoftK-testing #7
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
name: "Example 1: Basic usage" | |
# Controls when the workflow will run | |
on: | |
# Allows you to run this workflow manually from the Actions tab | |
workflow_dispatch: | |
jobs: | |
build: | |
runs-on: ubuntu-latest | |
steps: | |
- name: Checkout code | |
uses: actions/checkout@v2 | |
- name: Set up Conda | |
uses: conda-incubator/setup-miniconda@v2 | |
with: | |
activate-environment: myenv | |
mamba-version: "*" | |
channels: conda-forge, defaults | |
- name: Installation xtb | |
run: | | |
conda install xtb | |
- name: Installation MDAnalysis | |
run: | | |
conda install mdanalysis | |
- name: Installing PySoftK | |
shell: bash | |
run: | | |
python -m pip install wheel --user | |
python -m pip install setuptools --upgrade --user | |
python -m pip install . --user | |
- name: Run PySoftK test | |
working-directory: ./test/test_pysoftk | |
run: | | |
python -m pip install pytest pytest-cov --user | |
python -m pytest --junitxml=pytest.xml --cov-report=term-missing:skip-covered --cov=pysoftk | tee pytest-coverage.txt |