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v2024.1.26

v2024.1.26 #86

Workflow file for this run

# 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: Release
on:
release:
types: [published]
workflow_dispatch:
inputs:
task:
type: choice
options: [release, test-release]
default: release
description: Release to PyPI or TestPyPI.
permissions:
contents: read
jobs:
test:
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
python-version: ["3.11"]
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 }}/tests/files
GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries
PMG_VASP_PSP_DIR: ${{ github.workspace }}/tests/files
steps:
- uses: actions/checkout@v4
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v5
with:
python-version: ${{ matrix.python-version }}
cache: pip
cache-dependency-path: setup.py
- name: Copy GULP to bin
if: matrix.os == 'ubuntu-latest'
run: |
sudo cp cmd_line/gulp/Linux_64bit/* /usr/local/bin/
- name: Install Bader
if: matrix.os == 'ubuntu-latest'
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 # This is not critical to succeed.
- name: Install Enumlib
if: matrix.os == 'ubuntu-latest'
run: |
git clone --recursive https://github.com/msg-byu/enumlib.git
cd enumlib/symlib/src
export F90=gfortran
make
cd ../../src
make enum.x
sudo mv enum.x /usr/local/bin/
cd ..
sudo cp aux_src/makeStr.py /usr/local/bin/
continue-on-error: true # This is not critical to succeed.
- name: Install dependencies
run: |
python -m pip install --upgrade pip wheel
# TODO remove next line installing ase from main branch until FrechetCellFilter is released
pip install git+https://gitlab.com/ase/ase
python -m pip install numpy cython
python -m pip install -e '.[dev,optional]'
- name: pytest
if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
run: |
rm -rf .coverage* coverage*
pytest --cov=pymatgen tests
- name: Upload coverage reports to Codecov
if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
uses: codecov/codecov-action@v3
with:
token: ${{ secrets.CODECOV_TOKEN }}
verbose: true
build_sdist:
needs: test
runs-on: ubuntu-latest
steps:
- name: Check out repo
uses: actions/checkout@v4
- uses: actions/setup-python@v5
name: Install Python
with:
python-version: "3.11"
- run: |
python -m pip install build
pip install -e .
- name: Build sdist
run: python -m build --sdist
- uses: actions/upload-artifact@v3
with:
path: dist/*.tar.gz
build_wheels:
needs: test
strategy:
matrix:
os: [ubuntu-latest, macos-latest, windows-latest]
python-version: ["39", "310", "311"]
runs-on: ${{ matrix.os }}
steps:
- name: Check out repo
uses: actions/checkout@v4
- name: Build wheels
uses: pypa/[email protected]
env:
CIBW_BUILD: cp${{ matrix.python-version }}-*
- name: Save artifact
uses: actions/upload-artifact@v3
with:
path: ./wheelhouse/*.whl
release:
needs: [build_wheels, build_sdist]
runs-on: ubuntu-latest
permissions:
# For pypi trusted publishing
id-token: write
steps:
- name: Set up Python 3.11
uses: actions/setup-python@v5
with:
python-version: 3.11
- name: Get build artifacts
uses: actions/download-artifact@v3
with:
name: artifact
path: dist
- name: Publish to PyPi or TestPyPI
uses: pypa/gh-action-pypi-publish@release/v1
with:
skip-existing: true
verbose: true
repository-url: ${{ github.event_name == 'workflow_dispatch' && github.event.inputs.task == 'test-release' && 'https://test.pypi.org/legacy/' || '' }}