TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: ym21d@fsu.edu on April 05, 2023, 03:42:56 PM

Title: Using Python to help with Turbomole or TmoleX
Post by: ym21d@fsu.edu on April 05, 2023, 03:42:56 PM

Does anyone know where I can find information about using Python to help with doing Turbomole or TmoleX calculations? I've heard that learning Python can be useful in doing computational chemistry, but I don't know how to apply it.

Thank you,
Yael

Title: Re: Using Python to help with Turbomole or TmoleX
Post by: uwe on April 05, 2023, 07:16:02 PM

Hello,

there is a Python package that deals with Turbomole (input generation and output parsing) named turbomoleio. See:

https://github.com/Matgenix/turbomoleio (https://github.com/Matgenix/turbomoleio)

Hope that helps, Uwe