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install propkatraj for doc building #151

install propkatraj for doc building

install propkatraj for doc building #151

Workflow file for this run

name: GH Actions CI
on:
push:
branches:
- main
pull_request:
branches:
- main
schedule:
- cron: "0 0 * * 0"
concurrency:
group: ${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}
cancel-in-progress: true
defaults:
run:
shell: bash -l {0}
jobs:
main-tests:
if: "github.repository == 'Becksteinlab/propkatraj'"
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [macOS-latest, ubuntu-latest, windows-latest]
python-version: ["3.10", "3.11", "3.12"]
mdanalysis-version: ["latest", "develop"]
# Manually exclude any combinations of the test matrix that can't be run
exclude:
# The latest release of MDAnalysis only supports up to Python 3.11
# so we exclude 3.12 from the test matrix (issue #69)
- python-version: "3.12"
mdanalysis-version: "latest"
steps:
- uses: actions/checkout@v4
with:
fetch-depth: 0
- name: Build information
run: |
uname -a
df -h
ulimit -a
- name: Install conda dependencies
uses: conda-incubator/setup-miniconda@v3
with:
python-version: ${{ matrix.python-version }}
environment-file: devtools/environment.yml
add-pip-as-python-dependency: true
architecture: x64
miniforge-variant: Mambaforge
use-mamba: true
channels: conda-forge, defaults
activate-environment: propkatraj-test
auto-update-conda: true
auto-activate-base: false
show-channel-urls: true
- name: Install MDAnalysis version
uses: MDAnalysis/install-mdanalysis@main
with:
version: ${{ matrix.mdanalysis-version }}
install-tests: true
installer: mamba
shell: bash -l {0}
- name: Install package
run: |
python --version
python -m pip install . --no-deps
- name: Python information
run: |
which python
which pip
pip list
mamba info
mamba list
- name: Test imports
run: |
python -Ic "import propkatraj; print(propkatraj.__version__)"
- name: Run tests
run: |
pytest -n auto --cov=propkatraj --cov-report=xml -v --color=yes propkatraj/tests/
- name: codecov
if: ${{ github.repository == 'Becksteinlab/propkatraj'
&& github.event_name != 'schedule' }}
uses: codecov/codecov-action@v4
with:
token: ${{ secrets.CODECOV_TOKEN }}
file: coverage.xml
fail_ci_if_error: True
verbose: True
pylint_check:
if: "github.repository == 'Becksteinlab/propkatraj'"
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: "3.11"
- name: Install Pylint
run: |
which pip
which python
pip install pylint MDAnalysis>=2.0.0
- name: Run Pylint
env:
PYLINTRC: .pylintrc
run: |
pylint propkatraj
pypi_check:
if: "github.repository == 'Becksteinlab/propkatraj'"
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: "3.11"
- name: Install dependencies
run: |
pip install pipx twine
- name: Build package
run: |
python -m pipx run build --sdist
- name: Check package build
run: |
DISTRIBUTION=$(ls -t1 dist/propkatraj-*.tar.gz | head -n 1)
test -n "${DISTRIBUTION}" || { echo "no distribution dist/propkatraj-*.tar.gz found"; exit 1; }
echo "twine check $DISTRIBUTION"
twine check $DISTRIBUTION