[DFTB-Plus-User] Command not found : setupgeom

Théo Giverne theo.giverne at etu.u-bordeaux.fr
Fri Jan 29 12:31:12 CET 2021


~~ edit ~~

I have downloaded the executable form DFTB+ website (https://dftbplus.org/download/dftb-stable <https://dftbplus.org/download/dftb-stable>) and I have found that under prog/transporttools/ all the necessary files are here. But I have install DFTB+ with Anaconda, and I checked the files in my dftb environnement and it turns out anaconda doesn’t compile the transport tools, actuallythe scripts are not even here…
Anyone has a solution ?

thank you

~~ edit ~~

> Le 29 janv. 2021 à 11:40, Théo Giverne <theo.giverne at etu.u-bordeaux.fr> a écrit :
> 
> Dear users,
> 
> I would like to simulate some transport and so I would like to use the setup geometry utility. I’m currently following the recipes about this subject, but when i want to run the exemple with the command setupgeom i have a return « command not found : setupgeom ».
> I use v20.2.1 and I have dftbplus-tools installed.
> 
> Please anyone know where setupgeom tool is ?
> 
> Sincerely,
> 
> Giverne Théo
> 
> +33 6 31 15 67 21
> theo.giverne at gmail.com <mailto:theo.giverne at gmail.com>
> theo.giverne at etu.u-bordeaux.fr <mailto:theo.giverne at etu.u-bordeaux.fr>
> 33000, Bordeaux, France 
> 
> Bordeaux University Institute of Technology — Materials Science and Engineering web page <https://www.iut.u-bordeaux.fr/sgm/>

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