CI #165
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name: CI | |
on: | |
push: | |
branches: | |
- main | |
pull_request: | |
branches: | |
- main | |
schedule: | |
- cron: "9 16 * * 1" | |
jobs: | |
build: | |
defaults: | |
run: | |
shell: bash -l {0} | |
strategy: | |
fail-fast: false | |
matrix: | |
cfg: | |
- label: Py-min | |
python-version: "3.8" | |
runs-on: ubuntu-latest | |
pytest: "-m 'not addon'" | |
- label: Py-max | |
python-version: "3.12" | |
runs-on: ubuntu-latest | |
pytest: "-k '(not (he4 and (3b or 4b) and not sio)) or supersys'" | |
- label: Demo | |
python-version: "3.11" | |
runs-on: ubuntu-latest | |
pytest: "-k 'examples or (121-nwchem_psi4 and 4b)'" | |
name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}" | |
runs-on: ${{ matrix.cfg.runs-on }} | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 0 | |
- name: Write a Conda Env File | |
run: | | |
cat > export.yaml <<EOF | |
name: test | |
channels: | |
- conda-forge | |
- nodefaults | |
dependencies: | |
# Build | |
- setuptools | |
- setuptools-scm | |
# Core | |
- python | |
- qcelemental | |
- pydantic | |
# Testing | |
- pytest | |
- zstandard | |
- pytest-cov | |
- codecov | |
# Testing CMS | |
#- dummy1 | |
#- dummy2 | |
#- nwchem # lands on different he4 soln | |
EOF | |
if [[ "${{ matrix.cfg.label }}" == "Py-min" ]]; then | |
sed -i "s;pydantic;pydantic=1;g" export.yaml | |
fi | |
if [[ "${{ matrix.cfg.label }}" == "Py-max" ]]; then | |
sed -i "s;#- dummy1;- psi4=1.9.1;g" export.yaml | |
fi | |
if [[ "${{ matrix.cfg.label }}" == "Demo" ]]; then | |
: | |
sed -i "s;#- dummy1;- psi4=1.9.1;g" export.yaml | |
sed -i "s;#- dummy2;- nwchem;g" export.yaml | |
fi | |
# model sed for L/W | |
# sed -i "s;;;g" export.yaml | |
# model sed for M | |
# sed -E -i.bak "s;;;g" export.yaml | |
cat export.yaml | |
- name: Create Environment | |
uses: conda-incubator/setup-miniconda@v3 | |
with: | |
activate-environment: test | |
environment-file: export.yaml | |
python-version: ${{ matrix.cfg.python-version }} | |
auto-activate-base: false | |
show-channel-urls: true | |
add-pip-as-python-dependency: true | |
channels: conda-forge,nodefaults | |
- name: Special Config - QCElemental Dep | |
if: false | |
run: | | |
conda remove qcelemental --force | |
python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps | |
- name: Special Config - QCEngine Dep | |
if: false | |
#if: "(startsWith(matrix.cfg.label, 'Psi4')) || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')" | |
run: | | |
conda remove qcengine --force | |
- name: Environment Information | |
run: | | |
conda info | |
conda list | |
- name: Install QCManyBody | |
run: | | |
pip install -e . | |
# python -m pip install . --no-deps # gives no codecov beyond tests | |
- name: Configure QCEngine | |
if: "(matrix.cfg.label != 'Py-min')" | |
run: | | |
cat > qcengine.yaml <<EOF | |
all: | |
hostname_pattern: "*" | |
memory: 2 | |
ncores: 2 | |
EOF | |
cat qcengine.yaml | |
qcengine info | |
- name: PyTest | |
run: | | |
pytest -rws -v ${{ matrix.cfg.pytest }} \ | |
--cov=qcmanybody --cov-report=xml \ | |
--color=yes --durations 50 --durations-min 20 | |
- name: CodeCov | |
uses: codecov/[email protected] | |
with: | |
token: ${{ secrets.CODECOV_TOKEN }} | |
slug: loriab/QCManyBody | |
release_docs: | |
needs: [build] | |
defaults: | |
run: | |
shell: bash -l {0} | |
strategy: | |
fail-fast: false | |
matrix: | |
cfg: | |
- label: MkDocs | |
python-version: "3.10" | |
runs-on: ubuntu-latest | |
name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }}" | |
runs-on: ${{ matrix.cfg.runs-on }} | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Write a Conda Env File | |
run: | | |
cat > export.yaml <<EOF | |
name: test | |
channels: | |
- conda-forge | |
- nodefaults | |
dependencies: | |
# Build | |
- setuptools | |
- setuptools-scm | |
# Core | |
- python | |
- qcelemental | |
# Docs | |
- mkdocs | |
- mkdocs-material | |
- mkdocstrings-python | |
- tabulate | |
EOF | |
cat export.yaml | |
- name: Create Environment | |
uses: conda-incubator/setup-miniconda@v3 | |
with: | |
activate-environment: test | |
environment-file: export.yaml | |
python-version: ${{ matrix.cfg.python-version }} | |
auto-activate-base: false | |
show-channel-urls: true | |
add-pip-as-python-dependency: true | |
channels: conda-forge,nodefaults | |
- name: Environment Information | |
run: | | |
conda info | |
conda list --show-channel-urls | |
- name: Build Documentation | |
run: | | |
python -m pip install . --no-deps | |
QCMANYBODY_MAX_NBODY=5 PYTHONPATH=docs/extensions mkdocs build | |
cd docs | |
- name: GitHub Pages Deploy | |
uses: JamesIves/[email protected] | |
if: github.event_name == 'push' && github.repository == 'MolSSI/QCManyBody' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/main' ) | |
with: | |
branch: gh-pages | |
folder: site |