Add support for La3Ni2O7 #368

	name: CI

	on:
	push:
	branches: [ main ]
	pull_request:
	branches: [ main ]
	workflow_dispatch:

	jobs:
	test:
	name: Test on ${{ matrix.os }} / Python ${{ matrix.python-version }}
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: [ ubuntu-latest, macos-latest ]
	python-version: [ "3.12", "3.13" , "3.14" ]

	steps:
	# 1. Checkout repository
	- name: Checkout code
	uses: actions/checkout@v6

	# 2. Set up Python
	- name: Set up Python
	uses: actions/setup-python@v6
	with:
	python-version: ${{ matrix.python-version }}
	cache: 'pip'

	# 3. Install build tools
	- name: Install build dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install build wheel pytest pytest-cov
	pip install mpich mpi4py

	# 4. Install project dependencies (cached via setup-python)
	- name: Install project requirements
	run: \|
	pip install -r requirements.txt

	# 5. Build wheel (ensures package is installable)
	- name: Build wheel
	run: \|
	python -m build --wheel

	# 6. Install wheel
	- name: Install wheel
	run: \|
	pip install $(python -c "import glob; print(glob.glob('dist/*.whl')[0])")

	# 7. Run tests with coverage
	- name: Run tests
	run: \|
	pytest tests --cov=moldga --cov-report=term-missing --cov-report=xml -vv
	# pytest tests --cov=moldga --cov-report=xml --cov-report=term

	# 8. Upload coverage to Codecov (requires CODECOV_TOKEN for private repos)
	- name: Upload test results to Codecov
	uses: codecov/codecov-action@v5
	with:
	files: ./coverage.xml
	flags: unittests
	token: ${{ secrets.CODECOV_TOKEN }}
	fail_ci_if_error: false

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