debug of the problem dealing with Na, Mg,etc #94

	##################################################################################################
	# @Date: May 9th 2024
	# @Author: Patrick
	# @Email: [email protected]
	# @Description: This workflow will automatically run pytest
	##################################################################################################

	# 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: Autosolvate CI

	on: [push, pull_request]

	permissions:
	contents: read

	jobs:
	build:

	runs-on: macos-latest

	steps:
	- uses: actions/checkout@v3

	- name: Set up Miniconda
	uses: conda-incubator/setup-miniconda@v2
	with:
	auto-update-conda: true
	miniconda-version: "latest"
	channels: anaconda
	channel-priority: true

	- name: Create conda environment
	run: conda env create -f devtools/conda-envs/environment.yml

	- name: Activate conda environment
	shell: bash -l {0}
	run: conda activate autosolvate

	- name: Install additional dependencies if needed
	run: conda install --yes flake8 pytest

	- name: Test with pytest
	run: conda run -n autosolvate pytest

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