Add JDFTx jobs.py to run JDFTx using atomate2/jobflow (#349) #233

	name: Testing

	on:
	push:
	branches: [master]
	paths-ignore: [docs/**]
	pull_request:
	branches: [master]
	paths-ignore: [docs/**]
	workflow_dispatch:
	# make this workflow reusable by release.yml
	workflow_call:

	jobs:
	build:
	strategy:
	matrix:
	os: [ubuntu-latest, windows-latest, macos-14]
	# not testing on 3.9 because tests use glob("*", root_dir=TEST_FILES)
	# and root_dir only added in 3.10
	python-version: ["3.10", "3.12"]

	runs-on: ${{ matrix.os }}
	defaults:
	run:
	shell: bash -l {0}

	steps:
	- uses: actions/checkout@v4

	- uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}
	cache: pip
	cache-dependency-path: pyproject.toml

	- name: Install uv
	run: pip install uv

	- uses: conda-incubator/setup-miniconda@v3
	with:
	python-version: ${{ matrix.python-version }}
	activate-environment: qchem

	- name: Install OpenBabel
	run: conda install -c conda-forge openbabel

	- name: Install dependencies
	run: uv pip install -e '.[dev]' --system

	- name: pytest
	env:
	PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
	MPLBACKEND: Agg
	run: pytest --cov=custodian --color=yes tests

	- name: Upload coverage reports to Codecov
	uses: codecov/codecov-action@v3
	env:
	CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

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