Tests

Update shell command syntax in tests.yml #18

	name: Tests

	on:
	push:
	branches: [master]
	pull_request:

	jobs:
	build-linux:
	runs-on: ubuntu-latest
	strategy:
	max-parallel: 5

	steps:
	# 1. Checkout repository
	- name: Checkout source
	uses: actions/checkout@v4

	# 2. Set up micromamba environment
	- name: Setup micromamba with test environment
	uses: mamba-org/setup-micromamba@v1
	with:
	environment-file: environment.yml
	environment-name: test-env
	create-args: ""
	init-shell: bash
	generate-run-shell: true

	# 3. Install PyTorch using pip
	- name: Install PyTorch with pip
	shell: micromamba-shell {0}
	run: \|
	pip install "torch<2.6.0,>=2.1.0"

	# 4. Install local and dev dependencies using uv
	- name: Install Python dependencies with uv
	shell: micromamba-shell {0}
	run: \|
	uv pip install -e '.[dev]'

	# 5. Set up environment variables for LAMMPS
	- name: Configure LAMMPS paths
	shell: micromamba-shell {0}
	run: \|
	echo "LAMMPS_POTENTIALS=$GITHUB_WORKSPACE/mcmc/potentials" >> $GITHUB_ENV
	echo "LAMMPS_COMMAND=$(which lmp)" >> $GITHUB_ENV
	echo "ASE_LAMMPSRUN_COMMAND=$(which lmp)" >> $GITHUB_ENV

	# 6. Display environment variables for debugging
	- name: Print LAMMPS paths
	shell: micromamba-shell {0}
	run: \|
	echo "LAMMPS_POTENTIALS = $LAMMPS_POTENTIALS"
	echo "LAMMPS_COMMAND = $LAMMPS_COMMAND"
	echo "ASE_LAMMPSRUN_COMMAND = $ASE_LAMMPSRUN_COMMAND"

	# 7. Run test suite
	- name: Run tests with pytest
	shell: micromamba-shell {0}
	run: \|
	pytest --capture=no --cov --cov-report=xml

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