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run_pytest.yaml
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name: CI
run-name: pytest-CI
on:
push:
branches: [ main ]
pull_request:
branches: [ main ]
jobs:
test:
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: >-
openmm-torch=1.*=*cpu*
openmm-plumed
py-plumed
cp2k
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 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[test] @ 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 }}
pytest --skip-gpu --psiflow-config=.github/threadpool.yaml
shell: micromamba-shell {0}