Merge branch 'main' of https://github.com/mir-group/CiderPress #59

	name: Run PySCF Tests

	on:
	push:
	branches:
	- main

	pull_request:
	branches:
	- main

	jobs:
	build:

	runs-on: ubuntu-20.04
	strategy:
	fail-fast: false
	matrix:
	python-version: ['3.10', '3.11']
	defaults:
	run:
	shell: bash -el {0}
	steps:
	- uses: actions/checkout@v4
	- name: Setup conda environment
	uses: mamba-org/setup-micromamba@v1
	with:
	micromamba-version: '1.5.6-0' # any version from https://github.com/mamba-org/micromamba-releases
	environment-file: .github/workflows/nocomp_env.yml
	environment-name: run_tests
	init-shell: >-
	bash
	powershell
	cache-environment: true
	post-cleanup: 'all'
	create-args: >-
	python=3.10
	env:
	GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
	- name: Install dependencies and build
	run: \|
	sudo apt-get -qq install gcc libblas-dev cmake
	- name: Build things
	run: \|
	source .github/workflows/load_conda.sh
	python setup.py build_ext --inplace
	python scripts/download_functionals.py
	- name: Test with unittest
	run: \|
	# See https://github.com/pytest-dev/pytest/issues/1075
	source .github/workflows/load_conda.sh
	micromamba install pytorch pytorch-cuda=11.8 -c pytorch -c nvidia
	sh .github/workflows/run_tests.sh
	# PYTHONHASHSEED=0 OMP_NUM_THREADS=2 python -m unittest discover ciderpress/dft/tests/

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