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CI #165

Workflow file for this run

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