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CI.yaml
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name: CI
on:
# GitHub has started calling new repo's first branch "main" https://github.com/github/renaming
# Existing codes likely still have "master" as the primary branch
# Both are tracked here to keep legacy and new codes working
push:
branches:
- "main"
pull_request:
branches:
- "main"
schedule:
# Nightly tests run on master by default:
# Scheduled workflows run on the latest commit on the default or base branch.
# (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
- cron: "0 9 * * MON"
workflow_dispatch:
jobs:
test:
name: Test on ${{ matrix.cfg.os }}, Python ${{ matrix.cfg.python-version }}
runs-on: ${{ matrix.cfg.os }}
strategy:
fail-fast: false # do not cancel all in-progress jobs if any job variation fails
matrix:
#os: [macOS-latest, ubuntu-latest] # [macOS-latest, ubuntu-latest, windows-latest]
#python-version: [3.7] # [3.7, 3.8, 3.9]
cfg:
- { os: ubuntu-latest, python-version: "3.8"}
- { os: ubuntu-latest, python-version: "3.9"}
- { os: ubuntu-latest, python-version: "3.10"}
- { os: macos-latest, python-version: "3.8"}
- { os: macos-latest, python-version: "3.9"}
- { os: macos-latest, python-version: "3.10"}
#- { os: windows-latest, python-version: "3.8"}
#- { os: windows-latest, python-version: "3.9"}
#- { os: windows-latest, python-version: "3.10"}
steps:
- uses: actions/checkout@v3
with:
fetch-depth: 0
- name: Additional info about the build
shell: bash
run: |
uname -a
- name: Setup conda env
uses: mamba-org/setup-micromamba@v1
with:
environment-file: devtools/conda-envs/test_env.yaml
environment-name: test
condarc: |
channels:
- uibcdf
- conda-forge
- ambermd
- defaults
channel_priority: strict
create-args: >-
python=${{ matrix.cfg.python-version }}
- name: Install package
shell: bash -l {0}
run: |
python -m pip install . --no-deps
- name: Info conda
shell: bash -l {0}
run: |
micromamba info
micromamba list
- name: Test import module
shell: bash -l {0}
run: |
echo "::group::Importing module from home directory"
cd
pwd
echo 'import molsysmt; print("Version of the package: {}".format(molsysmt.__version__))' | python
echo "::endgroup::"
- name: Run tests
shell: bash -l {0}
run: |
pytest -v --cov=molsysmt --cov-report=xml --color=yes molsysmt/tests/
- name: CodeCov
uses: codecov/codecov-action@v1
with:
file: ./coverage.xml
flags: unittests
name: codecov-${{ matrix.cfg.os }}-py${{ matrix.cfg.python-version }}