PyPI #27

	name: PyPI

	on:
	schedule:
	# Weekly tests
	- cron: "0 2 * * 1"

	jobs:
	test:
	name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
	runs-on: ${{ matrix.os }}
	strategy:
	matrix:
	# os: [macOS-latest, ubuntu-latest, windows-latest] # TODO use this when macOS-latest becomes stable again
	# os: [macOS-13, ubuntu-latest, windows-latest] # TODO macOS-13 fails when building scipy with pip
	os: [ubuntu-latest, windows-latest]
	python-version: [3.8, 3.9, "3.10"]

	steps:
	- uses: actions/checkout@v4
	with:
	fetch-depth: 0

	- name: Checkout latest tag
	shell: bash
	run: \|
	TAG=`git describe --tags $(git rev-list --tags --max-count=1)`
	echo "Latest tag is: $TAG"
	git checkout tags/$TAG

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

	- name: Install package from PyPI
	# conda setup requires this special shell
	shell: bash -l {0}
	run: \|
	python -m pip install mlcolvar[test]
	pip list

	- name: Run tests
	# conda setup requires this special shell
	shell: bash -l {0}
	run: \|
	pytest -v --cov=mlcolvar --cov-report=xml --color=yes mlcolvar/tests/

	- name: Run notebook tests
	# conda setup requires this special shell
	shell: bash -l {0}
	if: contains( matrix.os, 'ubuntu' )
	run: \|
	pytest -v --nbmake docs/notebooks/ --ignore=docs/notebooks/tutorials/data/ --cov=mlcolvar --cov-append --cov-report=xml --color=yes

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