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update example

update example #451

Workflow file for this run

# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
name: Test for abICS
on:
push:
schedule:
- cron: '0 0 1,15 * *' # JST 9:00 on 1st and 15th every month
jobs:
build:
runs-on: ubuntu-22.04
strategy:
matrix:
python-version: ['3.9', '3.12']
testname: [Unit, Sampling, ActiveLearnAenet, ActiveLearnNequip, ActiveLearnMLIP-3]
fail-fast: false
steps:
- uses: actions/checkout@v4
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v5
with:
python-version: ${{ matrix.python-version }}
- name: Install dependencies
run: |
python -m pip install --upgrade pip
python -m pip install setuptools wheel
sudo apt update
sudo apt install -y libopenmpi-dev openmpi-bin parallel
sudo apt install -y python3-mpi4py
python -m pip install Cython
- name: Install abICS
run: python -m pip install .
- name: Test ${{ matrix.testname }}
run: |
case "${{ matrix.testname }}" in
Unit ) python -m unittest ;;
Sampling ) cd tests/integration/mock
sh ./run.sh
cd ../potts
sh ./run.sh
cd ../potts_pamc
sh ./run.sh
;;
ActiveLearnAenet ) cd tests/integration/active_learn_aenet
sh ./install_aenet.sh
sh ./run.sh ;;
ActiveLearnNequip ) cd tests/integration/active_learn_nequip
sh ./install_nequip.sh
sh ./run.sh ;;
ActiveLearnMLIP-3 ) cd tests/integration/active_learn_mlip3
sh ./install_mlip3.sh
sh ./run.sh ;;
* ) echo "Unknown testname";;
esac