pytest-CI #285

	name: CI
	run-name: pytest-CI
	on:
	push:
	branches: [ main ]
	pull_request:
	branches: [ main ]
	jobs:
	test-py310:
	runs-on: ubuntu-24.04
	steps:
	- uses: eWaterCycle/setup-apptainer@v2
	with:
	apptainer-version: 1.3.6
	- uses: mamba-org/setup-micromamba@v1
	with:
	micromamba-version: '2.0.5-0'
	environment-name: 'test-env'
	generate-run-shell: true
	create-args: >-
	python=3.10
	ndcctools==7.11.1
	py-plumed
	simple-dftd3
	dftd3-python
	pip
	-c conda-forge
	init-shell: bash
	cache-environment: true
	post-cleanup: 'all'
	- name: install pip dependencies and execute pytest
	run: \|
	pip install pyfftw colorcet wandb pandas plotly plumed 'numpy<2.0.0'
	pip install --no-cache-dir git+https://github.com/i-pi/[email protected]
	pip install git+https://github.com/acesuit/[email protected]
	pip install 'psiflow[dev] @ git+https://github.com/molmod/psiflow.git'
	cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow
	cd psiflow
	export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }}
	apptainer exec oras://ghcr.io/molmod/cp2k:2024.1 ls
	apptainer exec oras://ghcr.io/molmod/gpaw:24.1 ls
	pytest --skip-gpu --psiflow-config=.github/threadpool.yaml tests/test_reference.py
	shell: micromamba-shell {0}

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