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Add NPT for ASE Molecular Dynamics #6

Add NPT for ASE Molecular Dynamics

Add NPT for ASE Molecular Dynamics #6

Workflow file for this run

name: MatGL Unittest Linux 3.11
on:
push:
branches: [ main ]
pull_request:
jobs:
build:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- name: Merge Notebook environment
run: |
cp .ci_support/environment.yml environment.yml
tail --lines=+4 .ci_support/environment-matgl.yml >> environment.yml
- name: Setup Mambaforge
uses: conda-incubator/setup-miniconda@v2
with:
python-version: '3.11'
miniforge-variant: Mambaforge
channels: conda-forge
channel-priority: strict
activate-environment: my-env
environment-file: environment.yml
use-mamba: true
- name: Test
shell: bash -l {0}
timeout-minutes: 60
run: |
pip install versioneer[toml]==0.29
pip install . --no-deps --no-build-isolation
python -m unittest tests/test_evcurve_ase_matgl.py
python -m unittest tests/test_phonons_ase_matgl.py
python -m unittest tests/test_quasiharmonic_ase_matgl.py
python -m unittest tests/test_ase_md_matgl.py