run_pytest.yaml

name: CI
run-name: pytest-CI
on: [push]
jobs:
  - uses: mamba-org/setup-micromamba@v1
    with:
      micromamba-version: '1.5.0'
      environment-name: 'test-env'
      create-args: >-
        python=3.9
        openmm-torch
        openmm-plumed
        py-plumed
        cp2k
        nwchem
        pip
        pytorch=1.13.1
        -c conda-forge
      init-shell: >-
        bash
      cache-environment: true
      post-cleanup: 'all'
  - name: install pip dependencies and execute pytest
    run: >-
      pip install cython==0.29.36 matscipy prettytable
      pip install git+https://github.com/molmod/molmod
      pip install git+https://github.com/molmod/yaff
      pip install e3nn==0.4.4
      pip install numpy ase tqdm pyyaml 'torch-runstats>=0.2.0' 'torch-ema>=0.3.0' mdtraj tables
      pip install git+https://github.com/acesuit/MACE.git@55f7411
      pip install git+https://github.com/mir-group/nequip.git@develop --no-deps
      pip install git+https://github.com/mir-group/allegro --no-deps
      pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic
      pip install 'psiflow[dev] @ git+https://github.com/molmod/psiflow.git'
      pytest --skip-gpu
    shell: micromamba-shell {0}