cif-retriever 1.0.0

CIF file retriever form pymatgen

CIFretriver

This python app retrieves data from the Materialproject API

1. Make sure to get MP API KEY: https://materialsproject.org/open;
2. Install requirements with python -m pip install -r requirements.txt or look at https://pymatgen.org/installation.html if you have any installation issues or MacOS;
3. Run main.py module, it will demand the API KEY you've got and then creates config.json file required for API authentification;
4. Insert "pretty formula" aka "SnO2" or "TiO2", then a query will be got;
5. You can save the query with the name 'pretty formula'.csv into the 'csv_data_set_for_elements' directory if you chose to, that will be created or updated automatically;
6. Then you can insert a material_id, this will retrieve you the conventional standard structure .cif file for requested material;
7. You can also plot material bandstructure; If you using linux try: sudo apt-get install python3-tk;