aiida

add notebooks (#30) #74

	name: aiida

	on:
	push:
	branches: [ main ]
	pull_request:

	jobs:
	build:

	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v4
	- uses: conda-incubator/setup-miniconda@v3
	with:
	auto-update-conda: true
	python-version: "3.12"
	environment-file: environment.yml
	auto-activate-base: false
	- name: Installation and setup
	shell: bash -l {0}
	run: \|
	pip install -e qe_xml_parser
	pip install -e python_workflow_definition
	conda install -c conda-forge jupyter papermill
	verdi presto --profile-name pwd
	- name: Tests
	shell: bash -l {0}
	run: \|
	export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo

	papermill universal_simple_to_aiida.ipynb universal_simple_to_aiida_out.ipynb -k "python3"
	papermill universal_qe_to_aiida.ipynb universal_qe_to_aiida_out.ipynb -k "python3"

	papermill aiida_simple.ipynb aiida_simple_out.ipynb -k "python3"
	papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3"

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