Test

Merge branch 'main' into main #80

	name: Test

	on:
	push:
	branches: [main]
	paths-ignore: ["*/.md", "docs/", "dev_scripts/"]
	pull_request:
	branches: [main]
	paths-ignore: ["*/.md", "docs/", "dev_scripts/"]
	workflow_dispatch:
	inputs:
	task:
	type: choice
	options: [test]
	default: test
	description: Trigger test manually.
	workflow_call: # make this workflow reusable by release.yml

	jobs:
	test:
	runs-on: ubuntu-latest
	container:
	# MAVRL's docker container build on uv with LAMMPS with ML-GNNP and ML-SNAP.
	# Required for testing the LAMMPS related methods.
	image: docker.io/materialsvirtuallab/lammps_gnnp
	env:
	PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: python
	PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}

	steps:
	- uses: actions/checkout@v4

	- name: Install dependencies
	run: \|
	apt-get update
	apt-get install -y curl

	pip install dgl==2.4.0 -f https://data.dgl.ai/wheels/torch-2.4/repo.html
	pip install -e '.[ci]'
	pip install "setuptools<82" # Required by maml (pkg_resources)

	- name: pytest
	run: pytest --cov=matcalc --cov-report=xml tests --color=yes

	- name: Upload coverage reports to Codecov
	uses: codecov/codecov-action@v5
	env:
	CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

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