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

[Bálint Aradi]

Dear Giverne Théo,

As libNEGF only recently became available on Conda-forge, the last
stable version of DFTB+ could not use it and consequently was built
without transport and without the setupgeom tool. The conda version of
the next stable release will very likely contain also the transport
tools. Till then, as a workaround, please use the provided binaries or
build the code from source, if MPI is needed.

Best regards,

Bálint


On 29.01.21 12:31, Théo Giverne wrote:
> ~~ edit ~~
> 
> I have downloaded the executable form DFTB+ website
> (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
>> <mailto: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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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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