Standardize Libcint implementation to include IOData conventions #118

	name: pytest

	on:
	push:
	branches:
	- main
	tags-ignore:
	- '**'
	pull_request:

	jobs:
	tests:
	name: "Python ${{ matrix.py }} on OS ${{ matrix.os }}"
	runs-on: ${{ matrix.os }}

	strategy:
	matrix:
	os: ["ubuntu-latest", "windows-latest"]
	py: ["3.7", "3.9", "3.10", "3.11"]

	steps:
	- uses: "actions/checkout@v3"

	- name: Setup python for test ${{ matrix.py }}
	uses: actions/setup-python@v4
	with:
	python-version: ${{ matrix.py }}

	- name: Install dependencies for testing
	run: \|
	pip install --upgrade pip
	pip install pytest pytest-md pytest-emoji pytest-cov

	- name: Install development version
	run: \|
	# Need editable mode in order to include the test files
	pip install -e .

	- name: Install Libcint library
	if: ${{ matrix.os }} == "ubuntu-latest"
	run: \|
	sudo apt-get install -y sbcl
	USE_LIBCINT=1 ./tools/install_libcint.sh

	- name: Run pytest
	uses: pavelzw/pytest-action@v2
	with:
	verbose: true
	emoji: true
	job-summary: true
	click-to-expand: true
	custom-arguments: "--junitxml=pytest.xml --cov-report=term-missing:skip-covered --cov=gbasis"
	report-title: 'Test Report'

	- name: Pytest coverage comment
	uses: MishaKav/pytest-coverage-comment@main
	with:
	pytest-coverage-path: ./pytest-coverage.txt
	junitxml-path: ./pytest.xml

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