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ci.yaml
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name: CI
on:
push:
branches: [master]
pull_request:
schedule:
- cron: '0 4 * * 6' # Run every Sunday
jobs:
#
# Unit tests
#
test:
name: Python ${{ matrix.version }} - ${{ matrix.os }}
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
include:
- {version: '3.11', os: ubuntu-latest, documentation: True}
- {version: '3.9', os: ubuntu-latest, documentation: False}
- {version: '3.11', os: macos-13 , documentation: False}
steps:
- uses: actions/checkout@v2
- uses: actions/setup-python@v2
with:
python-version: ${{ matrix.version }}
- uses: actions/cache@v1
env:
cache-name: cache-artifacts
with:
path: |
~/.ccache
~/.cache/pip
key: ${{ runner.os }}-test-${{ env.cache-name }}-${{ hashFiles('**/setup.py') }}
restore-keys: |
${{ runner.os }}-test-${{ env.cache-name }}-
${{ runner.os }}-test-
${{ runner.os }}-
- name: Install system dependencies on Linux
run: sudo apt-get install libopenblas-base ccache doxygen lcov
if: contains( matrix.os, 'ubuntu')
- name: Install system dependencies on macOS
run: brew install ccache doxygen lcov
if: contains( matrix.os, 'macos')
#
- name: Dump siteconfig with coverage flags for C++
run: |
mkdir $HOME/.adcc/
echo 'coverage = True' > $HOME/.adcc/siteconfig.py
- name: Hard-code download url for MacOS
run: |
echo "libtensor_url = \"$BASE_URL/$VERSION_URL\"" >> $HOME/.adcc/siteconfig.py
env:
BASE_URL: https://github.com/adc-connect/libtensor/releases/download
VERSION_URL: v3.0.1/libtensorlight-3.0.1-macosx_10_15_x86_64.tar.gz
if: contains( matrix.os, 'macos')
- name: Install python dependencies
run: |
export PATH="/usr/local/opt/ccache/libexec:$PATH"
export PATH="/usr/lib/ccache:$PATH"
python -m pip install --user pyscf cppe wheel
#
- name: Install package
run: |
pip install --user .[tests]
- name: Run python tests with std allocator
run: |
python -m pytest adcc --cov=adcc
- name: Run reduced python tests with libxm
run: |
python -m pytest adcc --allocator=libxm -k "TestFunctionality and h2o_sto3g"
- name: Run C++ tests
run: python setup.py cpptest -v
#
# TODO: sphinx.setup_command does not exist anymore,
# need to build docs differently
# - name: Dependencies for documentation
# run: python -m pip install --user .[build_docs]
# if: matrix.documentation
# - name: Build documentation
# run: python setup.py build_docs
# if: matrix.documentation
# - name: Upload documentation artefact
# uses: actions/upload-artifact@v2
# with:
# name: documentation
# path: build/sphinx/html
# if: matrix.documentation
#
- name: Upload coverage to codecov
run: |
pip install codecov
codecov -X gcov
lcov --directory . --capture --output-file coverage.info
lcov --remove coverage.info '/opt/*' '/Applications/*' '/Library/*' '/usr/*' "${HOME}"'/.cache/*' "${HOME}"'/.local/*' "${PWD}"'/build/*' "${PWD}"'/libadcc/tests/*' --output-file coverage.info
lcov --list coverage.info
codecov -X gcov -f coverage.info
if: contains(matrix.os, 'ubuntu')
- name: Upload coverage to coveralls
# Note: Needs to be after the above step, because it parses the coverage.info
run: |
pip install coveralls
sudo gem install coveralls-lcov
coveralls-lcov -v -n coverage.info > coverage.json
coveralls --service=github --merge=coverage.json
env:
GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
if: contains(matrix.os, 'ubuntu')
#
# Test Conda Python
#
test_conda:
name: Conda Python ${{ matrix.version }} - ${{ matrix.os }}
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
include:
- {version: '3.9', os: ubuntu-latest, documentation: False}
defaults:
run:
shell: bash -l {0}
steps:
- uses: actions/checkout@v2
- uses: conda-incubator/setup-miniconda@v2
with:
activate-environment: adcc-dev
environment-file: conda/environment_dev_linux.yml
miniforge-variant: Mambaforge
use-mamba: true
miniforge-version: latest
python-version: ${{ matrix.version }}
auto-activate-base: false
# - name: Dump siteconfig with coverage flags for C++
# run: |
# mkdir $HOME/.adcc/
# echo 'coverage = True' > $HOME/.adcc/siteconfig.py
- name: Install Psi4 from c-f
run: |
mamba install psi4 pyddx -c conda-forge -c conda-forge/label/libint_dev
psi4 --version
python -c "import psi4"
- name: Build and test adcc
run: |
conda info
conda list
# NOTE: pcmsolver not 'linked' with Psi4 1.8
pip install .[tests] --user
pytest adcc -k "not pcm"
# python setup.py cpptest -v # TODO: currently doesn't compile...
#
# - name: Upload coverage to codecov
# run: |
# pip install codecov
# codecov -X gcov
# lcov --directory . --capture --output-file coverage.info
# lcov --remove coverage.info '/opt/*' '/Applications/*' '/Library/*' '/usr/*' "${HOME}"'/.cache/*' "${HOME}"'/.local/*' "${PWD}"'/build/*' "${PWD}"'/libadcc/tests/*' --output-file coverage.info
# lcov --list coverage.info
# codecov -X gcov -f coverage.info
#
# - name: Upload coverage to coveralls
# # Note: Needs to be after the above step, because it parses the coverage.info
# run: |
# pip install coveralls
# sudo gem install coveralls-lcov
# coveralls-lcov -v -n coverage.info > coverage.json
# coveralls --service=github --merge=coverage.json
# env:
# GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
#
# Test source code formatting
#
formatting:
name: Code style
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- uses: actions/setup-python@v2
with:
python-version: '3.11'
- name: Install dependencies
run: |
pip install flake8
sudo apt-get install clang-format
- run: flake8
- name: Checking C++ files with clang-format
working-directory: libadcc
run: |
clang-format --version
find . -type f \( -name '*.cc' -o -name '*.hh' \) -print0 | xargs -r0 clang-format -i
git diff --exit-code