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adding nbands_factor logic into PdosWorkChain #2574

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adding nbands_factor logic into PdosWorkChain

adding nbands_factor logic into PdosWorkChain #2574

Workflow file for this run

.github/workflows/ci.yml at 9de2ec4
name: ci
on: [push, pull_request]
jobs:
pre-commit:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- name: Cache Python dependencies
uses: actions/cache@v1
with:
path: ~/.cache/pip
key: pip-pre-commit-${{ hashFiles('**/setup.json') }}
restore-keys:
pip-pre-commit-
- name: Set up Python
uses: actions/setup-python@v2
with:
python-version: '3.8'
- name: Install Python dependencies
run: pip install -e .[pre-commit,tests]
- name: Run pre-commit
run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
tests:
runs-on: ubuntu-latest
strategy:
matrix:
python-version: ['3.8', '3.9', '3.10', '3.11']
services:
postgres:
image: postgres:12
rabbitmq:
image: rabbitmq:latest
ports:
- 5672:5672
steps:
- uses: actions/checkout@v2
- name: Cache Python dependencies
uses: actions/cache@v1
with:
path: ~/.cache/pip
key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/setup.json') }}
restore-keys:
pip-${{ matrix.python-version }}-tests
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install Python dependencies
run: pip install -e .[tests]
- name: Run pytest
env:
AIIDA_WARN_v3: 1
run: pytest -sv tests
integration:
runs-on: ubuntu-latest
strategy:
matrix:
python-version: ['3.10']
services:
postgres:
image: postgres:12
env:
POSTGRES_HOST: 127.0.0.1
POSTGRES_USER: postgres
POSTGRES_PASSWORD: postgres
POSTGRES_DB: postgres
ports:
- 5432:5432
rabbitmq:
image: rabbitmq:latest
ports:
- 5672:5672
steps:
- uses: actions/checkout@v2
- name: Cache Python dependencies
uses: actions/cache@v1
with:
path: ~/.cache/pip
key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/setup.json') }}
restore-keys:
pip-${{ matrix.python-version }}-tests
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install system dependencies
run: sudo apt update && sudo apt install --no-install-recommends libfftw3-dev quantum-espresso
- name: Install Python dependencies
run: pip install -e .
- name: Create AiiDA profile
run: verdi setup -n --config .github/config/profile.yaml
- name: Setup localhost
run: verdi computer setup -n --config .github/config/localhost-setup.yaml
- name: Configure localhost
run: verdi computer configure core.local localhost -n --config .github/config/localhost-config.yaml
- name: Setup `pw.x`
run: verdi code create core.code.installed -n --config .github/config/code-pw.yaml --filepath-executable $(which pw.x)
- name: Setup `ph.x`
run: verdi code create core.code.installed -n --config .github/config/code-ph.yaml --filepath-executable $(which ph.x)
- name: Setup SSSP
run: aiida-pseudo install sssp -v 1.3 -x PBEsol -p efficiency
- name: Run test script
run: python .github/scripts/run_documentation_scripts.py