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name: postqe | ||
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on: | ||
push: | ||
branches: [master, develop] | ||
pull_request: | ||
branches: [master, develop] | ||
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jobs: | ||
build: | ||
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runs-on: ${{ matrix.os }} | ||
strategy: | ||
fail-fast: false | ||
matrix: | ||
os: [ubuntu-latest] | ||
python-version: ["3.11"] | ||
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steps: | ||
- uses: actions/checkout@v3 | ||
- name: Set up Python ${{ matrix.python-version }} | ||
uses: actions/setup-python@v3 | ||
with: | ||
python-version: ${{ matrix.python-version }} | ||
- name: Install pip, setuptools and wheel | ||
run: | | ||
python -m pip install --upgrade pip | ||
pip install setuptools | ||
pip install wheel | ||
- name: Lint with flake8 | ||
run: | | ||
pip install flake8 | ||
flake8 src/postqe --max-line-length=120 --statistics | ||
- name: Download Quantum ESPRESSO 7.2 | ||
run: | | ||
curl -LJO https://github.com/QEF/q-e/archive/refs/tags/qe-7.2.zip | ||
sha256sum q-e-qe-7.2.zip | grep 1938b5c998e1485564b54b6eb27db31b2686ca8d8cb71a50afc50fe6adef07fc | ||
- name: Unzip Quantum ESPRESSO 7.2 | ||
run: | | ||
unzip -q q-e-qe-7.2.zip | ||
rm q-e-qe-7.2.zip | ||
- name: Install lapack and fftw3 libs | ||
run: | | ||
sudo apt-get update -y | ||
sudo apt install liblapack-dev libfftw3-dev | ||
- name: Install postqe | ||
run: | | ||
export QE_TOPDIR=`realpath q-e-qe-7.2` | ||
pip install . | ||
- name: Test with unittest | ||
run: | | ||
python -m unittest | ||