Package modernization #429

	name: CI

	on:
	# GitHub has started calling new repo's first branch "main" https://github.com/github/renaming
	# Existing codes likely still have "master" as the primary branch
	# Both are tracked here to keep legacy and new codes working
	push:
	branches:
	- "main"
	pull_request:
	branches:
	- "main"
	schedule:
	# Midnight Tuesdays and Fridays
	- cron: "0 0 * * 2,5"

	concurrency:
	# Probably overly cautious group naming.
	# Commits to develop/master will cancel each other, but PRs will only cancel
	# commits within the same PR
	group: "${{ github.ref }}-${{ github.head_ref }}"
	cancel-in-progress: true

	jobs:
	lint:
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v4

	- uses: actions/setup-python@v5
	with:
	python-version: "3.9"
	cache: pip
	cache-dependency-path: pyproject.toml

	- uses: pre-commit/[email protected]
	with:
	extra_args: --files solvation_analysis/*

	test:
	name: pip install on ${{ matrix.os }}, Python ${{ matrix.python-version }}
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: [macOS-latest, ubuntu-latest, windows-latest]
	python-version: [3.9, "3.10", 3.11, 3.12]

	steps:
	- uses: actions/checkout@v3

	- uses: actions/setup-python@v4
	with:
	python-version: ${{ matrix.python-version }}

	- name: Install package
	run: \|
	python -m pip install .

	- name: Run tests
	run: \|
	pytest -v --color=yes solvation_analysis/tests/

	- name: CodeCov
	uses: codecov/codecov-action@v1
	with:
	file: ./coverage.xml
	flags: unittests
	name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}

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