TST: update setting ASE_LAMMPSRUN_COMMAND in GitHub workflow #6

	name: Tests

	on:
	push:
	branches: [master]
	pull_request:

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

	steps:
	- uses: actions/checkout@v4
	- name: Set up Python 3.11
	uses: actions/setup-python@v3
	with:
	python-version: '3.11'
	- name: Add conda to system path
	run: \|
	# $CONDA is an environment variable pointing to the root of the miniconda directory
	echo $CONDA/bin >> $GITHUB_PATH
	- name: Install conda dependencies
	run: \|
	conda env update --file environment.yml --name base
	- name: Install pip dependencies
	run: \|
	pip install -e '.[dev]'
	- name: Append LAMMPS paths
	run: \|
	echo "LAMMPS_POTENTIALS=$GITHUB_WORKSPACE/mcmc/potentials" >> $GITHUB_ENV
	echo "LAMMPS_COMMAND=$CONDA/vssr-mc/bin/lmp" >> $GITHUB_ENV
	echo "ASE_LAMMPSRUN_COMMAND=$CONDA/vssr-mc/bin/lmp" >> $GITHUB_ENV
	- name: Check LAMMPS paths
	run: \|
	echo "LAMMPS_POTENTIALS = $LAMMPS_POTENTIALS"
	echo "LAMMPS_COMMAND = $LAMMPS_COMMAND"
	echo "ASE_LAMMPSRUN_COMMAND = $ASE_LAMMPSRUN_COMMAND"
	- name: Test with pytest
	run: \|
	pytest --capture=no --cov --cov-report=xml

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