Merge pull request #27 from iantbeck/master #12

	name: Continuous Integration

	on:
	push:
	branches:
	- master
	pull_request:
	branches:
	- master

	jobs:
	build-linux:
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v2
	- name: Set up Python 3.8
	uses: actions/setup-python@v2
	with:
	python-version: 3.8
	- name: Add conda to system path
	run: \|
	# $CONDA is an environment variable pointing to the root of the miniconda directory
	echo $CONDA/bin >> $GITHUB_PATH
	- name: Install dependencies
	shell: bash -l {0}
	run: \|
	conda install python=3.8
	conda install numpy
	conda install -c conda-forge gpy
	conda install pytorch
	conda install pandas
	conda install -c conda-forge cclib
	conda install -c conda-forge hyperopt
	conda install -c conda-forge scikit-learn
	pip install -e .
	- name: Test with pytest
	run: \|
	conda install pytest
	pytest

	release_sphinx:
	#needs: [build]
	defaults:
	run:
	shell: bash -l {0}
	strategy:
	fail-fast: false
	matrix:
	cfg:
	- conda-env: docs-cf
	python-version: 3.8
	label: Sphinx
	runs-on: ubuntu-latest

	name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }}"
	runs-on: ${{ matrix.cfg.runs-on }}

	steps:
	- uses: actions/checkout@v3

	- name: Create Environment
	uses: conda-incubator/setup-miniconda@v2
	with:
	activate-environment: test
	environment-file: docs/requirements.yml
	python-version: ${{ matrix.cfg.python-version }}
	auto-activate-base: false
	miniforge-variant: Mambaforge
	miniforge-version: latest
	use-mamba: true
	add-pip-as-python-dependency: true
	channels: conda-forge

	- name: Environment Information
	run: \|
	mamba info
	mamba list --show-channel-urls

Provide feedback