Merge pull request #34 from RobertArbon/fix_nosubmit #32

	name: build-package

	on:
	pull_request:
	branches:
	- main
	push:
	branches:
	- main
	schedule:
	# Nightly tests run on master by default:
	# Scheduled workflows run on the latest commit on the default or base branch.
	# (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
	# Monthly test on building the package
	- cron: "0 0 1 * *"

	concurrency:
	group: "${{ github.workflow }}-${{ github.ref }}"
	cancel-in-progress: true

	defaults:
	run:
	shell: bash -leo pipefail {0}

	jobs:
	tests:
	runs-on: ${{ matrix.OS }}-latest
	name: "tests"
	strategy:
	fail-fast: false
	matrix:
	os: ['ubuntu',]
	python-version:
	- "<3.12"
	include:
	- os: 'macos'
	python-version: "<3.12"

	steps:
	- uses: actions/checkout@v4
	- name: Get current date
	id: date
	run: echo "date=$(date +%Y-%m-%d)" >> "${GITHUB_OUTPUT}"
	- uses: mamba-org/setup-micromamba@v1
	with:
	environment-file: environment.yml
	environment-name: abfe
	cache-environment: true
	cache-downloads: true
	cache-environment-key: environment-${{ steps.date.outputs.date }}
	cache-downloads-key: downloads-${{ steps.date.outputs.date }}
	create-args: >-
	python=${{ matrix.python-version }}

	- name: Set micromamba to use classic solver
	# Fails if not set (PCB)
	run: micromamba config set solver classic

	- name: "Install"
	run: pip install --no-deps .

	- name: "Test CLI abfe"
	run: \|
	cli-abfe -h

	- name: "Test CLI abfe-gmx"
	run: \|
	cli-abfe-gmx -h

	- name: "Test imports"
	run: \|
	python -Ic "import abfe"

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