Update .readthedocs.yml #412

	name: ci

	on:
	push:
	branches: [master]
	pull_request:

	jobs:

	tests:
	strategy:
	matrix:
	container: [2025-02-10-aiida2.6.1-py3.11.0-gromacs2024.3,
	2025-02-10-aiida2.6.2-py3.11.0-gromacs2024.3,
	2025-02-10-aiida2.6.3-py3.11.0-gromacs2024.3]
	runs-on: ubuntu-latest
	timeout-minutes: 30
	container:
	image: harbor.stfc.ac.uk/psdi-pathfinder4/aiida-testbase:${{ matrix.container }}
	name: ${{ matrix.container }}
	steps:
	- uses: actions/checkout@v4.2.2

	- name: Start AiiDA with a test profile
	shell: bash
	run: /home/aiida/aiida-start

	- name: Install aiida-gromacs and its testing dependencies
	shell: bash
	run: pip install -e .[testing]

	- name: Run test suite
	shell: bash
	run: pytest --cov aiida_gromacs --cov-report term-missing --cov-append .

	- name: Report Coverage
	uses: coverallsapp/github-action@v2.3.6

	docs:
	runs-on: ubuntu-latest
	timeout-minutes: 15
	steps:
	- uses: actions/checkout@v4.2.2
	- name: Set up Python 3.11
	uses: actions/setup-python@v5.6.0
	with:
	python-version: 3.12
	- name: Install python dependencies
	run: \|
	pip install --upgrade pip
	pip install -e .[docs]
	- name: Build docs
	run: cd docs && make

	pre-commit:
	runs-on: ubuntu-latest
	timeout-minutes: 15
	steps:
	- uses: actions/checkout@v4.2.2
	- name: Set up Python 3.12
	uses: actions/setup-python@v5.6.0
	with:
	python-version: 3.12
	- name: Install python dependencies
	run: \|
	pip install --upgrade pip
	pip install -e .[pre-commit,docs,testing]
	- name: Run pre-commit
	run: \|
	pre-commit install
	pre-commit run --all-files \|\| ( git status --short ; git diff ; exit 1 )

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