Standardize Libcint implementation to include IOData conventions #127

	name: pytest

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

	jobs:
	pytest:
	name: "Python ${{ matrix.py }} on OS ${{ matrix.os }}"
	runs-on: ${{ matrix.os }}
	env:
	COVERAGE_SINGLE: 80
	COVERAGE_TOTAL: 90

	strategy:
	matrix:
	os: ["ubuntu-latest", "windows-latest"]
	py: ["3.7", "3.8", "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 --user git+https://github.com/theochem/iodata.git@master
	pip install -e .[dev,iodata,pyscf]

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

	- name: Run Pytest
	run: \|
	pytest --cov=./gbasis/ --cov-fail-under=90 --cov-report term .

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