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

[Théo Giverne]

Dear Bálint,

thank you for your answer, I finally end up compiling the whole source file form my computer :)

Sincerely, 

Théo Giverne

+33 6 31 15 67 21
theo.giverne at etu.u-bordeaux.fr



> Le 1 févr. 2021 à 22:39, Bálint Aradi <aradi at uni-bremen.de> a écrit :
> 
> 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 <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> <mailto: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> <mailto: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/ <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/ <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>
> 
> 
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