Add support for writing energy components to file and preserving the LJ sigma parameter for ghost atoms #147

	name: Build and test

	on:
	workflow_dispatch:
	push:
	branches:
	- "**"
	pull_request:
	branches:
	- "main"

	jobs:
	pre_job:
	runs-on: ubuntu-latest
	outputs:
	should_skip: ${{ steps.skip_check.outputs.should_skip }}
	steps:
	- id: skip_check
	uses: fkirc/skip-duplicate-actions@v5
	with:
	concurrent_skipping: 'same_content_newer'
	build:
	needs: pre_job
	if: needs.pre_job.outputs.should_skip != 'true'
	name: build (${{ matrix.python-version }}, ${{ matrix.platform.name }})
	runs-on: ${{ matrix.platform.os }}
	strategy:
	max-parallel: 9
	fail-fast: false
	matrix:
	python-version: ["3.11"]
	platform:
	- { name: "windows", os: "windows-latest", shell: "pwsh" }
	- { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" }
	- { name: "macos", os: "macos-latest", shell: "bash -l {0}" }
	defaults:
	run:
	shell: ${{ matrix.platform.shell }}
	steps:
	#
	- name: Checkout the repository (commit)
	uses: actions/checkout@v4
	if: github.event_name != 'pull_request'
	#
	- name: Checkout the repository (PR)
	uses: actions/checkout@v4
	with:
	ref: ${{ github.event.pull_request.head.sha }}
	if: github.event_name == 'pull_request'
	#
	- uses: conda-incubator/setup-miniconda@v2
	with:
	auto-update-conda: true
	python-version: ${{ matrix.python-version }}
	activate-environment: somd2
	environment-file: environment.yaml
	miniforge-version: latest
	miniforge-variant: Mambaforge
	use-mamba: true
	run-post: ${{ matrix.platform.name != 'windows' }}
	#
	- name: Install pytest
	run: mamba install pytest
	#
	- name: Install the package
	run: pip install .
	#
	- name: Run the tests
	run: python -m pytest -svvv --color=yes tests

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