run_pytest.yaml

name: CI
run-name: pytest-CI
on:
  push:
    branches: [ main ]
  pull_request:
    branches: [ main ]
jobs:
  test-py310:
    runs-on: ubuntu-latest
    steps:
      - uses: mamba-org/setup-micromamba@v1
        with:
          micromamba-version: '1.5.0-0'
          environment-name: 'test-env'
          generate-run-shell: true
          # constraints on env:
          # - spglib / cp2k linking error for spglib > 2.0.*
          # - openmm-torch 1.0 requires cuda
          # - openmm-torch >1.0 requires python 3.9
          create-args: >-
            python=3.10
            openmm-torch=1.*=*cpu*
            openmm-plumed
            py-plumed
            cp2k=2024.1=*openmpi*
            spglib=2.0.*
            pip
            -c conda-forge
          init-shell: bash
          cache-environment: true
          post-cleanup: 'all'
      - name: install pip dependencies and execute pytest
        run: |
          pip install typeguard==2.13.3
          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 pyscf
          pip install 'psiflow[dev,parsl] @ git+https://github.com/molmod/psiflow.git'
          cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow
          cd psiflow
          which cp2k.psmp
          export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }}
          export CP2K_DATA_DIR=$(dirname $(which python))/../share/cp2k/data
          pytest --skip-gpu --psiflow-config=.github/threadpool.yaml
        shell: micromamba-shell {0}
  test-py311:
    runs-on: ubuntu-latest
    steps:
      - uses: mamba-org/setup-micromamba@v1
        with:
          micromamba-version: '1.5.0-0'
          environment-name: 'test-env'
          generate-run-shell: true
          # constraints on env:
          # - spglib / cp2k linking error for spglib > 2.0.*
          # - openmm-torch 1.0 requires cuda
          # - openmm-torch >1.0 requires python 3.9
          create-args: >-
            python=3.11
            openmm-torch=1.*=*cpu*
            openmm-plumed
            py-plumed
            cp2k=2024.1=*openmpi*
            spglib=2.0.*
            pip
            -c conda-forge
          init-shell: bash
          cache-environment: true
          post-cleanup: 'all'
      - name: install pip dependencies and execute pytest
        run: |
          pip install typeguard==2.13.3
          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 pyscf
          pip install 'psiflow[dev,parsl] @ git+https://github.com/molmod/psiflow.git'
          cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow
          cd psiflow
          which cp2k.psmp
          export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }}
          export CP2K_DATA_DIR=$(dirname $(which python))/../share/cp2k/data
          pytest --skip-gpu --psiflow-config=.github/threadpool.yaml
        shell: micromamba-shell {0}