A GUI for DFT-FE

[manassharma07]

I have recently installed DFT-FE and started running a few test calculations. I couldn't find a way to easily convert my existing input files or CIFs to the DFT-FE format.

Therefore, to streamline the process of setting up calculations and facilitate the creation of the input files, I have created a web app (https://dft-fe.streamlit.app/) that can serve as a GUI for DFT-FE.

It creates input files such as coordinates.inp, domainVectors.inp, pseudo.inp, and parameters.prm. It also automatically fetches the SG15 pseudopotentials.

Currently, it allows one to create input files for a given material in the materialsproject.org database, or a molecule in PubChem database. It also allows to create input files form Quantum ESPRESSO input, CIFs, POSCARs, extended XYZs, etc.

Hope the developers and users of DFT-FE will find it useful and can test it out. Essentially, I created the web app by modifying an existing app (https://ripertools.turbomole.org/), that I created for TURBOMOLE (https://www.turbomole.org/).