bugfix: test adapted to new optimizer #60

	# 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: Python application

	on:
	push:
	branches:
	- main
	- dev
	pull_request:
	branches:
	- '*'

	permissions:
	contents: read

	jobs:
	build:

	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v4
	- name: Set up Python 3.10 with conda
	uses: actions/setup-python@v3
	with:
	python-version: "3.10"
	- 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 dependencies
	run: \|
	conda install conda-forge::gsl
	conda install conda-forge::dftbplus
	python -m pip install --upgrade pip
	pip install .
	- name: Test with pytest
	run: \|
	pip install '.[test]'
	python -m pytest --cov=ThermoScreening --cov-report=xml
	shell: bash

	- name: Upload coverage to Codecov
	uses: codecov/codecov-action@v3
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	env_vars: OS,PYTHON
	fail_ci_if_error: true
	flags: unittests
	verbose: true

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