Add .pes file parser #761

	# This workflow will install Python dependencies, run tests and lint with a single version of Python
	# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python

	name: Test Castep Outputs

	on:
	push:
	branches: [ "main" ]
	pull_request:
	types:
	- opened
	- synchronize
	- reopened

	permissions:
	contents: read

	jobs:

	vermin:
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v4
	- uses: actions/setup-python@v5
	with:
	python-version: "3.11"

	- name: Install vermin
	run: python -m pip install vermin
	- name: Run Vermin
	run: vermin -t=3.9- --lint --no-parse-comments castep_outputs

	build:
	runs-on: ubuntu-latest
	needs: vermin
	permissions:
	pull-requests: write
	strategy:
	matrix:
	python-version: ["3.9", "3.10", "3.11", "3.12"]

	steps:
	- uses: actions/checkout@v4
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install ".[test,ruamel,yaml]"
	- name: Run tests
	run: \|
	pytest --color=yes --doctest-modules --cov=castep_outputs --cov-report xml:coverage.xml
	- name: Get Coverage
	uses: orgoro/[email protected]
	continue-on-error: true
	with:
	coverageFile: coverage.xml
	token: ${{ secrets.GITHUB_TOKEN }}

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