Bump numpy from 1.26.4 to 2.2.0 #1869

	name: Testing

	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 to PyPI after tests pass.

	jobs:
	test:
	strategy:
	max-parallel: 20
	matrix:
	python-version: ["3.10", "3.12"]
	os: [ "ubuntu-latest", "macos-latest" ]

	runs-on: ${{ matrix.os }}
	env:
	PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: "python"
	PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
	DGLBACKEND: "pytorch"

	steps:
	- uses: actions/checkout@v3
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v4
	with:
	python-version: ${{ matrix.python-version }}
	cache: pip
	cache-dependency-path: '**/pyproject.toml'
	- name: Install dependencies
	run: \|
	pip install -e '.[ci]'
	- name: pytest
	run: \|
	pytest --cov=matgl tests --color=yes
	- name: Upload coverage reports to Codecov
	uses: codecov/codecov-action@v4
	env:
	CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

	release:
	if: github.event_name == 'release'
	needs: test
	runs-on: ubuntu-latest
	permissions:
	# For pypi trusted publishing
	id-token: write
	steps:
	- uses: actions/checkout@v3
	- uses: actions/setup-python@v4
	name: Install Python
	with:
	python-version: "3.10"
	- run: \|
	python -m pip install build
	pip install -e .
	- name: Build sdist
	run: \|
	python -m build --sdist
	python -m build --wheel
	- name: Publish to PyPi
	uses: pypa/gh-action-pypi-publish@release/v1
	with:
	skip-existing: true
	verbose: true

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