Tests

Refactor geometry optimization analysis to use per-model files and add Figshare download links #1335

	name: Tests

	on:
	push:
	branches: [main]
	pull_request:
	branches: [main]
	release:
	types: [published]
	workflow_dispatch:
	inputs:
	task:
	type: choice
	options: [tests, release]
	default: tests
	description: Only run tests or release a new version of pymatgen to PyPI after tests pass.

	concurrency:
	# Cancel only on same PR number
	group: ${{ github.workflow }}-pr-${{ github.event.pull_request.number }}
	cancel-in-progress: true

	jobs:
	pytest:
	strategy:
	matrix:
	os: [ubuntu-latest, windows-latest]
	uses: janosh/workflows/.github/workflows/pytest.yml@main
	with:
	os: ${{ matrix.os }}
	python-version: "3.11"
	# TODO remove main branch install of pymatviz after next release
	install-cmd: \|
	pip install git+https://github.com/janosh/pymatviz
	pip install -e .[test,symmetry]

	vitest:
	uses: janosh/workflows/.github/workflows/npm-test.yml@main
	with:
	working-directory: site
	install-e2e: ""

	scripts:
	runs-on: ubuntu-latest
	strategy:
	fail-fast: false
	matrix:
	script:
	- scripts/metrics/eval_discovery.py
	- scripts/model_figs/run_all.py
	steps:
	- name: Check out repository
	uses: actions/checkout@v4

	- name: Set up Python
	uses: actions/setup-python@v5
	with:
	python-version: "3.11"

	- name: Install package and dependencies
	run: pip install -e .[plots]

	- name: Run script
	run: python ${{ matrix.script }}
	env:
	WANDB_API_KEY: ${{ secrets.WANDB_API_KEY }}

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