feat(parser): track E_KohnSham values per electronic step within each… #57

	name: ci

	on:
	push:
	# only pushes to main trigger
	branches: [main]
	pull_request:
	# always triggered

	jobs:

	tests:
	runs-on: ubuntu-latest
	timeout-minutes: 30
	strategy:
	matrix:
	python-version: ['3.12']
	aiida-version: ['stable']

	services:
	postgres:
	image: postgres:10
	env:
	POSTGRES_DB: test_aiida
	POSTGRES_PASSWORD: ''
	POSTGRES_HOST_AUTH_METHOD: trust
	options: >-
	--health-cmd pg_isready
	--health-interval 10s
	--health-timeout 5s
	--health-retries 5
	ports:
	- 5432:5432
	rabbitmq:
	image: rabbitmq:latest
	ports:
	- 5672:5672

	steps:
	- uses: actions/checkout@v4

	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install project manager
	run: \|
	pip install hatch
	- name: Run test suite
	env:
	PYTEST_ADDOPTS: "--durations=0"
	run: \|
	hatch test --cover

	docs:
	runs-on: ubuntu-latest
	timeout-minutes: 15
	steps:
	- uses: actions/checkout@v4
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install project manager
	run: \|
	pip install hatch
	- name: Build docs
	run: \|
	pip install -e '.[docs]'
	cd docs
	make html

	static-analysis:
	runs-on: ubuntu-latest
	timeout-minutes: 15
	steps:
	- uses: actions/checkout@v4
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install project manager
	run: \|
	pip install hatch
	- name: Run formatter and linter
	run: \|
	hatch fmt --check

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