CI #1293

	name: CI

	on:
	push:
	branches:
	- "main"
	pull_request:
	branches:
	- "main"
	schedule:
	- cron: "0 0 * * *"

	jobs:
	test:
	defaults:
	run:
	shell: bash -l {0}

	name: PyCC Test ${{ matrix.os }}, Python ${{ matrix.python-version }}
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: true
	matrix:
	os: [macOS-latest, ubuntu-latest]
	python-version: ['3.8', '3.9', '3.10']

	steps:
	- uses: actions/checkout@v2

	- name: Additional info about the build
	shell: bash
	run: \|
	uname -a
	df -h
	ulimit -a

	- name: Create Psi4 Environment
	uses: conda-incubator/setup-miniconda@v2
	with:
	activate-environment: p4dev
	environment-file: devtools/conda-envs/psi.yaml
	python-version: ${{ matrix.python-version }}
	auto-activate-base: true

	- name: Environment Information
	run: \|
	conda info
	conda list --show-channel-urls
	hash -r
	env

	- name: Install Psi4
	run: \|
	conda info
	conda list --show-channel-urls
	conda install psi4 python=${{ matrix.python-version }} -c conda-forge
	ls -l $CONDA

	- name: Test Psi4 Python Loading
	run: \|
	export PATH=$CONDA_PREFIX/bin:$PATH
	export PYTHONPATH=$CONDA_PREFIX/lib:$PYTHONPATH
	python -c 'import psi4'

	- name: Install PyCC and Deps
	run: \|
	env
	export PATH=$CONDA_PREFIX/bin:$PATH
	export PYTHONPATH=$CONDA_PREFIX/lib:$PYTHONPATH
	python -m pip install .
	python -m pip install opt_einsum
	python -m pip install scipy
	python -m pip install torch==1.11
	conda list

	- name: PyTest
	run: \|
	pytest -v --cov=pycc --cov-report=xml --color=yes pycc/tests/

	- name: CodeCov
	uses: codecov/codecov-action@v1
	with:
	file: ./coverage.xml
	flags: unittests
	name: codecov-pycc

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