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Upgrade HOOMD-blue and OpenMM in Colab #1609

Upgrade HOOMD-blue and OpenMM in Colab

Upgrade HOOMD-blue and OpenMM in Colab #1609

Workflow file for this run

name: CI
on:
push:
branches:
- main
- trunk-merge/**
paths-ignore:
- "README.md"
pull_request:
branches:
- main
paths-ignore:
- "README.md"
workflow_call:
jobs:
test:
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-20.04, macos-latest]
python-version: [3.8, 3.9, 3.11]
steps:
- uses: actions/checkout@v3
- name: Set up Python ${{ matrix.python-version }} on ${{ matrix.os }}
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
- name: Install python dependecies
run: |
python -m pip install --upgrade pip
pip install ase dill "dm-haiku<0.0.11" "e3nn-jax!=0.20.4" "jax<=0.4.15" "jaxlib<=0.4.15" "jax-md>=0.2.7" jaxopt pytest matplotlib "scipy<1.13"
- name: Install pysages
run: pip install .
- name: Run tests
run: |
pytest
mkdir /tmp/test_plots
mv *.pdf /tmp/test_plots
- name: Upload artifact
uses: actions/upload-artifact@v3
with:
name: test_plots
path: /tmp/test_plots
doc-test:
runs-on: ubuntu-20.04
steps:
- uses: actions/checkout@v3
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: 3.9
- name: Install python dependecies
run: |
python -m pip install --upgrade pip
pip install dill "dm-haiku<0.0.11" "e3nn-jax!=0.20.4" "jax<=0.4.15" "jaxlib<=0.4.15" "jax-md>=0.2.7" jaxopt pytest pylint flake8
pip install -r docs/requirements.txt
- name: Install pysages
run: pip install .
- name: Build documentation
run: cd docs && sphinx-build -b spelling -W --keep-going source build