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test.yml
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# Runs the complete test suite incl. many external command line dependencies (like Openbabel)
# as well as the pymatgen.ext package. Coverage is computed based on this workflow.
name: Tests
on:
push:
branches: [master]
pull_request:
branches: [master]
release:
types: [published]
workflow_dispatch:
inputs:
task:
type: choice
options: [tests, release]
default: tests
description: Only run tests or release a new version of pymatgen to PyPI after tests pass.
permissions:
contents: read
jobs:
test:
# prevent this action from running on forks
if: github.repository == 'materialsproject/pymatgen'
strategy:
fail-fast: false
matrix:
# pytest-split automatically distributes work load so parallel jobs finish in similar time
os: [ubuntu-latest, windows-latest]
python-version: ["3.8", "3.11"]
split: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
# include/exclude is meant to maximize CI coverage of different platforms and python
# versions while minimizing the total number of jobs. We run all pytest splits with the
# oldest supported python version (currently 3.8) on windows (seems most likely to surface
# errors) and with newest version (currently 3.11) on ubuntu (to get complete and speedy
# coverage on unix). Also sample some splits on macos for all python versions
exclude:
- os: windows-latest
python-version: "3.11"
- os: ubuntu-latest
python-version: "3.8"
include:
- os: macos-latest
python-version: "3.8"
split: 1
- os: macos-latest
python-version: "3.9"
split: 2
- os: macos-latest
python-version: "3.10"
split: 3
- os: macos-latest
python-version: "3.11"
split: 4
runs-on: ${{ matrix.os }}
env:
PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
MPLBACKEND: Agg # https://github.com/orgs/community/discussions/26434
PMG_TEST_FILES_DIR: ${{ github.workspace }}/test_files
GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries
steps:
- uses: actions/checkout@v3
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: pip
cache-dependency-path: setup.py
- name: Add CLIs to GITHUB_PATH
if: runner.os != 'Windows'
# This is the way to update env variables in a way that persist for the entire job.
run: |
for pkg in cmd_line/*;
do echo "$(pwd)/cmd_line/$pkg/Linux_64bit" >> "$GITHUB_PATH";
done
- name: Install Bader
if: runner.os == 'Linux'
run: |
wget http://theory.cm.utexas.edu/henkelman/code/bader/download/bader_lnx_64.tar.gz
tar xvzf bader_lnx_64.tar.gz
sudo mv bader /usr/local/bin/
continue-on-error: true
- name: Install dependencies
run: |
python -m pip install --upgrade pip wheel
python -m pip install numpy cython packaging
python -m pip install -e '.[dev,optional]'
- name: pytest split ${{ matrix.split }}
# to update the test durations, run
# pytest --store-durations --durations-path test_files/.pytest-split-durations
# and commit the results (requires pip install pytest-split)
run: |
pytest --cov=pymatgen --splits 10 --group ${{ matrix.split }} --durations-path test_files/.pytest-split-durations
- name: Upload coverage
uses: actions/upload-artifact@v3
with:
name: coverage-${{ matrix.split }}
path: .coverage
coverage:
needs: test
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- name: Set up Python 3.10
uses: actions/setup-python@v4
with:
python-version: "3.10"
- name: Install Coverage
run: python -m pip install coverage
- name: Download coverage artifacts
continue-on-error: true
uses: actions/download-artifact@v3
- name: Run coverage
continue-on-error: true
run: |
coverage combine coverage*/.coverage*
coverage report
coverage xml
- name: Coveralls Python
continue-on-error: true
uses: AndreMiras/coveralls-python-action@v20201129
build_sdist:
if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
needs: test
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- uses: actions/setup-python@v4
name: Install Python
with:
python-version: "3.10"
- run: python -m pip install build
- name: Build sdist
run: python -m build --sdist
- uses: actions/upload-artifact@v3
with:
path: dist/*.tar.gz
build_wheels:
if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
needs: test
strategy:
matrix:
os: [ubuntu-latest, macos-latest, windows-latest]
python-version: ["38", "39", "310", "311"]
runs-on: ${{ matrix.os }}
steps:
- uses: actions/checkout@v3
- name: Build wheels
uses: pypa/cibuildwheel@v2.12.3
env:
CIBW_BUILD: cp${{ matrix.python-version }}-*
- name: Save artifact
uses: actions/upload-artifact@v3
with:
path: ./wheelhouse/*.whl
release:
needs: [build_wheels, build_sdist]
if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
runs-on: ubuntu-latest
permissions:
# For pypi trusted publishing
id-token: write
steps:
- name: Set up Python 3.11
uses: actions/setup-python@v4
with:
python-version: 3.11
- name: Get build artifacts
uses: actions/download-artifact@v3
with:
name: artifact
path: dist
- name: Publish to PyPi
uses: pypa/gh-action-pypi-publish@release/v1
with:
skip-existing: true
verbose: true