add mrore/update diatomics curves #182

	name: Python Test

	on: [push, pull_request]

	# env:
	# UV_SYSTEM_PYTHON: 1

	jobs:
	test:
	runs-on: ubuntu-latest

	strategy:
	# max-parallel: 2
	matrix:
	python-version: ["3.10", "3.11"]


	steps:
	- name: Checkout repository
	uses: actions/checkout@v4

	# - name: Install uv
	# uses: astral-sh/setup-uv@v3
	# with:
	# enable-cache: true
	# cache-dependency-glob: "pyproject.toml"

	# - name: Set up Python ${{ matrix.python-version }}
	# run: uv python install ${{ matrix.python-version }}

	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}
	cache: 'pip'

	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install torch==2.2.0
	bash scripts/install-pyg.sh
	bash scripts/install-dgl.sh
	pip install -e .[test]
	pip install -e .[mace]
	pip install -e .[deepmd]

	- name: List dependencies
	run: pip list

	- name: Login huggingface
	# if: ${{ github.event.pull_request.head.repo.full_name == github.repository }}
	env:
	HF_TOKEN: ${{ secrets.HF_TOKEN_READ_ONLY }}
	run:
	huggingface-cli login --token $HF_TOKEN

	- name: Run tests
	env:
	PREFECT_API_KEY: ${{ secrets.PREFECT_API_KEY }}
	PREFECT_API_URL: ${{ secrets.PREFECT_API_URL }}
	run: \|
	pytest -v tests

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