pytest-CI #18

	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.*
	nwchem
	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 '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/workflows/threadpool.py
	shell: micromamba-shell {0}

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