Add periodic table adsorption #173

	name: ci

	on: [push, pull_request]

	jobs:

	tests:
	runs-on: ubuntu-latest
	timeout-minutes: 60
	strategy:
	matrix:
	python-version: ["3.10","3.11","3.12","3.13"]

	steps:
	- uses: actions/checkout@v4

	- name: Install uv
	uses: astral-sh/setup-uv@v6
	with:
	python-version: ${{ matrix.python-version }}

	- name: Install all dependencies
	run: uv sync --all-extras

	- name: Run test suite
	env:
	# show timings of tests
	PYTEST_ADDOPTS: "--durations=0"
	run: uv run pytest --cov mlip_testing --cov-append .

	- name: Report coverage to Coveralls
	uses: coverallsapp/github-action@v2
	with:
	parallel: true
	flag-name: run-${{ matrix.python-version }}
	file: coverage.xml
	base-path: mlip_testing

	coverage:
	needs: tests
	runs-on: ubuntu-latest
	steps:
	- name: Close parallel build
	uses: coverallsapp/github-action@v2
	with:
	parallel-finished: true

	pre-commit:
	runs-on: ubuntu-latest
	timeout-minutes: 15
	steps:
	- uses: actions/checkout@v4

	- name: Install uv
	uses: astral-sh/setup-uv@v6
	with:
	python-version: "3.12"

	- name: Install dependencies
	run: uv sync

	- name: Run pre-commit
	run: \|
	uv run pre-commit install
	uv run pre-commit run --all-files \|\| ( git status --short ; git diff ; exit 1 )

	docs:
	runs-on: ubuntu-latest
	timeout-minutes: 15
	steps:
	- uses: actions/checkout@v4

	- name: Install uv
	uses: astral-sh/setup-uv@v6
	with:
	python-version: "3.12"

	- name: Install dependencies
	run: uv sync

	- name: Build docs
	run: cd docs && uv run make html

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