Inclusion of approximate electrostatics based on the electronegativit… #35
Workflow file for this run
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name: wheel | |
on: | |
push: | |
workflow_dispatch: | |
release: | |
types: [published] | |
env: | |
# https://github.com/actions/checkout/issues/1809 | |
ACTIONS_ALLOW_USE_UNSECURE_NODE_VERSION: true | |
jobs: | |
source: | |
runs-on: ubuntu-latest | |
defaults: | |
run: | |
shell: bash -l {0} | |
steps: | |
- uses: actions/checkout@v3 | |
- name: Setup Python | |
uses: mamba-org/provision-with-micromamba@main | |
with: | |
environment-file: assets/ci/build-env.yaml | |
- run: | | |
meson setup _build | |
meson dist -C _build --no-tests --include-subprojects | |
mv _build/meson-dist/*.tar.xz . | |
- uses: actions/upload-artifact@v3 | |
with: | |
name: tblite-source | |
path: ./*.tar.xz | |
retention-days: 5 | |
sdist: | |
runs-on: ubuntu-latest | |
defaults: | |
run: | |
shell: bash -l {0} | |
steps: | |
- uses: actions/checkout@v3 | |
- name: Setup Python | |
uses: mamba-org/provision-with-micromamba@main | |
with: | |
environment-file: assets/ci/python-env.yaml | |
extra-specs: | | |
meson-python | |
python-build | |
- name: Reorganize repository | |
run: | | |
git config user.email "" | |
git config user.name "dummy" | |
git subtree add --prefix python/subprojects/tblite . HEAD | |
- run: | | |
python -m build python/ --sdist --outdir . -n | |
- uses: actions/upload-artifact@v3 | |
with: | |
name: tblite-python-sdist | |
path: ./*.tar.gz | |
retention-days: 5 | |
manylinux: | |
needs: | |
- sdist | |
runs-on: ubuntu-latest | |
container: condaforge/linux-anvil-cos7-x86_64 | |
strategy: | |
fail-fast: false | |
matrix: | |
python: ['3.7', '3.8', '3.9', '3.10', '3.11'] | |
defaults: | |
run: | |
shell: ${{ matrix.shell || 'bash -l {0}' }} | |
steps: | |
- name: Create environment | |
run: >- | |
mamba create -n wheel | |
--yes | |
c-compiler | |
fortran-compiler | |
python=${{ matrix.python }} | |
auditwheel | |
git | |
python | |
pip | |
python-build | |
pkgconfig | |
patchelf | |
cffi | |
numpy | |
meson | |
unzip | |
wheel | |
- name: Download sdist | |
uses: actions/download-artifact@v2 | |
with: | |
name: tblite-python-sdist | |
- name: Build wheel | |
run: | | |
conda activate wheel | |
set -ex | |
tar xvf tblite-*.tar.gz | |
python -m build tblite-*/ --wheel | |
auditwheel show tblite-*/dist/*.whl | |
auditwheel repair -w . tblite-*/dist/*.whl --plat ${{ env.plat }} | |
env: | |
plat: manylinux${{ matrix.python == '3.6' && '2010' || '_2_12' }}_x86_64 | |
- uses: actions/upload-artifact@v3 | |
with: | |
name: tblite-python-${{ matrix.python }} | |
path: ./*.whl | |
retention-days: 5 | |
release: | |
needs: | |
- source | |
- sdist | |
- manylinux | |
runs-on: ubuntu-latest | |
steps: | |
- name: Download artifacts | |
uses: actions/download-artifact@v2 | |
with: | |
path: ${{ github.workspace }} # This will download all files | |
- name: Create SHA256 checksums | |
run: | | |
set -ex | |
for output in tblite*/tblite*; do | |
pushd $(dirname "$output") | |
sha256sum $(basename "$output") | tee $(basename "$output").sha256 | |
popd | |
done | |
- name: Copy release artifacts | |
run: | | |
mkdir dist/ | |
cp -v tblite*/tblite*.whl tblite*/tblite*.tar.gz dist/ | |
- name: Publish to Test PyPI | |
if: ${{ github.event_name == 'release' }} | |
uses: pypa/gh-action-pypi-publish@release/v1 | |
with: | |
user: __token__ | |
password: ${{ secrets.TEST_PYPI_TOKEN }} | |
repository_url: https://test.pypi.org/legacy/ | |
- name: Upload assets | |
uses: svenstaro/upload-release-action@v2 | |
if: ${{ github.event_name == 'release' }} | |
with: | |
repo_token: ${{ secrets.GITHUB_TOKEN }} | |
file: tblite*/tblite* | |
file_glob: true | |
tag: ${{ github.ref }} | |
overwrite: true | |
- name: Publish to PyPI | |
if: ${{ github.event_name == 'release' }} | |
uses: pypa/gh-action-pypi-publish@release/v1 | |
with: | |
user: __token__ | |
password: ${{ secrets.PYPI_TOKEN }} |