bumb version number to v2.3.0 #877
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name: continuous-integration | |
on: [push, pull_request] | |
jobs: | |
docs: | |
runs-on: ubuntu-latest | |
timeout-minutes: 30 | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Set up Python 3.12 | |
uses: actions/setup-python@v5 | |
with: | |
python-version: 3.12 | |
- name: Cache python dependencies | |
id: cache-pip | |
uses: actions/cache@v4 | |
with: | |
path: ~/.cache/pip | |
key: pip-docs-${{ hashFiles('**/setup.json') }} | |
restore-keys: | | |
pip-docs- | |
- name: Install python dependencies | |
run: | | |
pip install -e .[docs] | |
- name: Install Latex compiler | |
run: | | |
sudo apt-get install -y latexmk dvipng texlive-latex-recommended texlive-latex-extra texlive-fonts-recommended | |
- name: Build documentation | |
env: | |
READTHEDOCS: 'True' | |
run: | | |
SPHINXOPTS='-nW' make -C docs html | |
pre-commit: | |
runs-on: ubuntu-latest | |
timeout-minutes: 30 | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Cache python dependencies | |
id: cache-pip | |
uses: actions/cache@v4 | |
with: | |
path: ~/.cache/pip | |
key: pip-pre-commit-${{ hashFiles('**/setup.json') }} | |
restore-keys: | | |
pip-pre-commit- | |
- name: Set up Python 3.12 | |
uses: actions/setup-python@v5 | |
with: | |
python-version: 3.12 | |
- name: Install python dependencies | |
run: | | |
pip install .[pre-commit] | |
pip freeze | |
- name: Run pre-commit | |
run: | | |
pre-commit run --all-files || (git status --short; git diff ; exit 1) | |
# pylint in pre-commit only checks for errors, here we check for refactoring potential, warnings etc. | |
- name: Run pylint strict | |
continue-on-error: true | |
run: | | |
pylint aiida_kkr/ | |
tests: | |
runs-on: ubuntu-latest | |
timeout-minutes: 30 | |
strategy: | |
fail-fast: false | |
matrix: | |
python-version: ["3.10", "3.11", "3.12"] | |
aiida: [{version: 'aiida-core==2.5.2', name: '2.5.2'}] | |
masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}] | |
allowed-to-fail: [false] | |
services: | |
postgres: | |
image: postgres:10 | |
env: | |
POSTGRES_DB: test_${{ matrix.backend }} | |
POSTGRES_PASSWORD: '' | |
POSTGRES_HOST_AUTH_METHOD: trust | |
options: >- | |
--health-cmd pg_isready | |
--health-interval 10s | |
--health-timeout 5s | |
--health-retries 5 | |
ports: | |
- 5432:5432 | |
rabbitmq: | |
image: rabbitmq:latest | |
ports: | |
- 5672:5672 | |
slurm: | |
image: xenonmiddleware/slurm:17 | |
ports: | |
- 5001:22 | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Set up Python ${{ matrix.python-version }} | |
uses: actions/setup-python@v5 | |
with: | |
python-version: ${{ matrix.python-version }} | |
- name: Install system dependencies | |
run: | | |
sudo apt update | |
sudo apt install postgresql graphviz | |
- name: Upgrade pip and setuptools | |
# It is crucial to update `setuptools` or the installation of `pymatgen` can break | |
run: | | |
pip install --upgrade pip setuptools wheel | |
pip --version | |
- name: Install aiida-kkr | |
run: | | |
pip install ${{ matrix.aiida.version }} ${{ matrix.masci-tools.version }} | |
pip install git+https://github.com/PhilippRue/aiida-test-cache.git@change_aiida-core_version | |
pip install .[testing] | |
pip install reentry | |
reentry scan | |
pip freeze | |
- name: Migrate AiiDA workflow caches | |
if: matrix.aiida.name != '1.6.8' | |
run: | | |
cd ./tests/ | |
python migrate_exports.py | |
- name: Fake JuKKR installation | |
run: | | |
cd tests/ | |
# fake installations of the JuKKR codes | |
# and make sure kkr.x etc is found in the PATH (even necessary for the fakes) | |
mkdir -p jukkr | |
cd jukkr && export PATH="$PWD:$PATH" | |
touch kkr.x; touch voronoi.exe; touch kkrflex.exe | |
chmod +x kkr.x voronoi.exe kkrflex.exe | |
- name: Run pytest | |
if: ${{ ! matrix.allowed-to-fail }} | |
run: | | |
cd tests/ | |
GITHUB_SUITE=True ./run_all.sh | |
ls | |
ls ../ | |
- name: Run pytest allow failure | |
if: ${{ matrix.allowed-to-fail }} | |
run: | | |
cd tests/ | |
GITHUB_SUITE=True ./run_all.sh || exit 0 | |
- name: Archive test output artifacts | |
uses: actions/upload-artifact@v4 | |
if: failure() | |
with: | |
name: test-results-AIIDA__${{ matrix.aiida.name }}__MASCI__${{ matrix.masci-tools.name }} | |
path: tests | |
- name: Upload coverage to Codecov | |
uses: codecov/codecov-action@v5 | |
with: | |
token: ${{ secrets.CODECOV_TOKEN }} | |
file: ./tests/coverage.xml | |
fail_ci_if_error: true |