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Electron-phonon extension #415

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Electron-phonon extension

Electron-phonon extension #415

Workflow file for this run

.github/workflows/ci.yml at d9582f7
name: CI
on: [pull_request]
jobs:
health:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- uses: actions/setup-python@v4
with:
python-version: "3.10"
- name: Setup MPI
uses: mpi4py/setup-mpi@v1
with:
mpi: openmpi
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install -r requirements.txt
pip install -r dev/dev.txt
- name: pylint
run: |
python dev/run_tests.py --pylint
- name: format
run: |
python dev/run_tests.py --black
- name: flynt
run: |
python dev/run_tests.py --flynt
pytest-mpi4py:
strategy:
fail-fast: false
matrix:
python-version: [ '3.10', '3.11', '3.12' ]
mpi:
- openmpi
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
architecture: 'x64'
- name: Setup MPI
uses: mpi4py/setup-mpi@v1
with:
mpi: ${{ matrix.mpi }}
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install -r requirements.txt
pip install -r dev/dev.txt
pip install pyblock
# https://github.com/JoonhoLee-Group/ipie/issues/278
pip install pyscf
- name: Install package
run: |
# HACK FOR LEGACY CODE!
export BUILD_LEGACY_IPIE=1; python -m pip install -e .
- name: Test with pytest
run: |
pip install pytest
pip install pytest-xdist
#python -m pytest -n=auto
- name: mpi test
timeout-minutes: 10
run: |
mpiexec --mca btl_tcp_if_include lo --mca oob_tcp_if_include lo -n 2 python -m pytest ipie/legacy/walkers/tests/test_handler.py
mpiexec --mca btl_tcp_if_include lo --mca oob_tcp_if_include lo -n 6 python ipie/estimators/tests/test_generic_chunked.py
mpiexec --mca btl_tcp_if_include lo --mca oob_tcp_if_include lo -n 6 python -m pytest ipie/propagation/tests/test_generic_chunked.py
pytest-no_mpi:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- uses: actions/setup-python@v4
with:
python-version: "3.10"
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install -r requirements.txt
pip install pytest-xdist
- name: Install package
run: |
python -m pip install -e .
- name: No mpi4py
run: |
python -c "from ipie.config import MPI; assert \"FakeComm\" in str(MPI.COMM_WORLD)"
python -m pytest -n=auto
- name: wicks helper
run: |
sudo apt-get -y update && sudo apt-get -y install cmake
cc --version
root=$(pwd)
cd ipie/lib/wicks && mkdir build && cd build && cmake .. && make VERBOSE=1 && cd $root
# pytest ipie/trial_wavefunction/ -m wicks
# pytest ipie/lib/wicks -m wicks
integration:
strategy:
fail-fast: false
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- uses: actions/setup-python@v4
with:
python-version: "3.10"
- name: Setup MPI
uses: mpi4py/setup-mpi@v1
with:
mpi: openmpi
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install -r requirements.txt
pip install -r dev/dev.txt
- name: Install package
run: |
export BUILD_LEGACY_IPIE=1; python -m pip install -e .
- name: Test Integration
timeout-minutes: 10
run: |
mpiexec --mca btl_tcp_if_include lo --mca oob_tcp_if_include lo -np 4 python -u ipie/qmc/tests/test_mpi_integration.py
examples:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- uses: actions/setup-python@v4
with:
python-version: "3.10"
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install -r requirements.txt
pip install pyblock
pip install torch
# https://github.com/JoonhoLee-Group/ipie/issues/278
pip install pyscf fqe
- name: Install package
run: |
python -m pip install -e .
- name: Test Examples
timeout-minutes: 10
run: |
python dev/run_tests.py --examples