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[pre-commit.ci] pre-commit autoupdate #173

[pre-commit.ci] pre-commit autoupdate

[pre-commit.ci] pre-commit autoupdate #173

Workflow file for this run

name: ase-fleur
on: [push, pull_request, workflow_dispatch, workflow_call]
jobs:
linting:
runs-on: ubuntu-latest
strategy:
max-parallel: 4
matrix:
python-version: [3.8]
steps:
- uses: actions/checkout@v2
with:
fetch-depth: 0
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install dependencies
run: |
pip install git+https://gitlab.com/ase/ase.git@master
pip install -e .[pre-commit,testing]
- name: Run pre-commit
run: |
pre-commit run --all-files || (git status --short; git diff ; exit 1)
tests:
strategy:
max-parallel: 20
fail-fast: false
matrix:
os: [ubuntu-latest]
python-version: ["3.7","3.8","3.9","3.10","3.11"]
runs-on: ${{ matrix.os }}
steps:
- uses: actions/checkout@v2
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install dependencies
run: |
pip install git+https://gitlab.com/ase/ase.git@master
pip install -e .[testing]
- name: pytest
run: |
pytest
- name: Upload to Codecov
uses: codecov/codecov-action@v3
calulator-test:
name: Test Fleur Calculator
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
python-version: ["3.8",]
fleur-version: ["6.0"]
steps:
- uses: actions/checkout@v2
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install dependencies
run: |
pip install git+https://gitlab.com/ase/ase.git@master
pip install -e .[testing]
- name: Setup Conda
uses: s-weigand/setup-conda@v1
with:
conda-channels: conda-forge
update-conda: true
python-version: ${{ matrix.python-version }}
- name: Install mamba
run: |
conda --version
conda install mamba
- name: Install Fleur code from conda
run: |
mamba install fleur=${{ matrix.fleur-version }}
fleur_MPI -h
inpgen -h
- name: pytest
run: |
mkdir -p ~/.config/ase
cp test-files/ase_test.conf ~/.config/ase/ase.conf
pytest --calculator
- name: Upload to Codecov
uses: codecov/codecov-action@v3