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Bump phonopy from 2.20.0 to 2.21.0 #7664

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Bump phonopy from 2.20.0 to 2.21.0

Bump phonopy from 2.20.0 to 2.21.0 #7664

Workflow file for this run

.github/workflows/tests.yaml at 140d513
name: tests
on:
push:
branches:
- main
pull_request:
branches:
- main
concurrency:
group: ${{ github.workflow }}-${{ github.ref }}
cancel-in-progress: true
jobs:
tests-core:
strategy:
fail-fast: true
matrix:
python-version: ["3.9", "3.12"]
os: [ubuntu-latest, windows-latest]
exclude:
- os: windows-latest
python-version: "3.9"
runs-on: ${{ matrix.os }}
defaults:
run:
shell: bash -l {0}
steps:
- name: Check out repo
uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: pip
cache-dependency-path: pyproject.toml
- name: Install pip packages
run: |
pip install -r tests/requirements.txt
pip install .[dev]
- name: Run tests with pytest
run: pytest --cov=quacc --cov-report=xml
- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
if: github.repository == 'Quantum-Accelerators/quacc'
tests-covalent:
runs-on: ubuntu-latest
strategy:
fail-fast: true
matrix:
python-version: ["3.10"]
defaults:
run:
shell: bash -l {0}
steps:
- name: Check out repo
uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: pip
cache-dependency-path: pyproject.toml
- name: Install pip packages
run: |
pip install -r tests/requirements.txt
pip install -r tests/requirements-covalent.txt
pip install .[dev]
- name: Start Covalent server
run: covalent start
- name: Run tests with pytest
run: pytest tests/covalent --cov=quacc --cov-report=xml
- name: Stop Covalent server
run: covalent stop
- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
if: github.repository == 'Quantum-Accelerators/quacc'
tests-engines:
runs-on: ubuntu-latest
strategy:
fail-fast: true
matrix:
python-version: ["3.11"]
wflow_engine: [parsl, redun, jobflow]
defaults:
run:
shell: bash -l {0}
steps:
- name: Check out repo
uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: pip
cache-dependency-path: pyproject.toml
- name: Install pip packages
run: |
pip install -r tests/requirements.txt
pip install -r tests/requirements-${{ matrix.wflow_engine }}.txt
pip install .[dev]
- name: Run tests with pytest
run: pytest tests/${{ matrix.wflow_engine }} --cov=quacc --cov-report=xml
- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
if: github.repository == 'Quantum-Accelerators/quacc'
tests-psi4:
strategy:
fail-fast: true
matrix:
python-version: ["3.11"]
runs-on: ubuntu-latest
defaults:
run:
shell: bash -l {0}
steps:
- name: Check out repo
uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: pip
cache-dependency-path: pyproject.toml
- name: Set up conda
uses: conda-incubator/setup-miniconda@v3
with:
python-version: ${{ matrix.python-version }}
activate-environment: quacc-env
- name: Install conda packages
run: |
conda install -n base conda-libmamba-solver
conda install psi4 python=3.11 -c conda-forge/label/libint_dev -c conda-forge --solver libmamba
- name: Install pip packages
run: |
pip install -r tests/requirements.txt
pip install .[dev]
- name: Run tests with pytest
run: pytest -k 'psi4' --cov=quacc --cov-report=xml
- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
if: github.repository == 'Quantum-Accelerators/quacc'
tests-defects-phonons:
strategy:
fail-fast: true
matrix:
python-version: ["3.11"]
runs-on: ubuntu-latest
defaults:
run:
shell: bash -l {0}
steps:
- name: Check out repo
uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: pip
cache-dependency-path: pyproject.toml
- name: Set up conda
uses: conda-incubator/setup-miniconda@v3
with:
python-version: ${{ matrix.python-version }}
activate-environment: quacc-env
- name: Install pip packages
run: |
pip install -r tests/requirements.txt
pip install -r tests/requirements-defects-phonons.txt
pip install .[dev]
- name: Run tests with pytest
run: pytest -k 'defects or phonon' --cov=quacc --cov-report=xml
- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
if: github.repository == 'Quantum-Accelerators/quacc'
tests-tblite-dftbplus:
strategy:
fail-fast: true
matrix:
python-version: ["3.11"]
runs-on: ubuntu-latest
defaults:
run:
shell: bash -l {0}
steps:
- name: Check out repo
uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: pip
cache-dependency-path: pyproject.toml
- name: Set up conda
uses: conda-incubator/setup-miniconda@v3
with:
python-version: ${{ matrix.python-version }}
activate-environment: quacc-env
- name: Install conda packages
run: conda install -c conda-forge dftbplus
- name: Install pip packages
run: |
pip install -r tests/requirements.txt
pip install -r tests/requirements-tblite-dftbplus.txt
pip install .[dev]
- name: Run tests with pytest
run: pytest -k 'dftb or tblite' --cov=quacc --cov-report=xml
- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
if: github.repository == 'Quantum-Accelerators/quacc'
tests-qchem-sella-newtonnet:
strategy:
fail-fast: true
matrix:
python-version: ["3.11"]
runs-on: ubuntu-latest
defaults:
run:
shell: bash -l {0}
steps:
- name: Check out repo
uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: pip
cache-dependency-path: pyproject.toml
- name: Set up conda
uses: conda-incubator/setup-miniconda@v3
with:
python-version: ${{ matrix.python-version }}
activate-environment: quacc-env
- name: Install conda packages
run: conda install -c conda-forge openbabel
- name: Install pip packages
run: |
pip install -r tests/requirements.txt
pip install -r tests/requirements-qchem-sella-newtonnet.txt
pip install .[dev]
- name: Run tests with pytest
run: pytest -k 'qchem or sella or newtonnet' --cov=quacc --cov-report=xml
- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
if: github.repository == 'Quantum-Accelerators/quacc'