[ase-users] Development proposal

[Kondov, Ivan (SCC)]

Dear José,

 

thank you very much for your message and your suggested contributions that
seem to me valuable updates of the Turbomole calculator. You can go ahead
and create a specific branch with your changes and then create a merge
request. More information about the procedures can be found here:

 

https://wiki.fysik.dtu.dk/ase/development/contribute.html

 

I would like to point out that we are planning a major refactoring of the
Turbomole (see this issue https://gitlab.com/ase/ase/-/issues/802) so that
you might have to wait and rebase your changes or base your changes on the
refactoring branch.

 

Best regards,

Ivan

 

 

Von: ase-users <ase-users-bounces at listserv.fysik.dtu.dk> Im Auftrag von Jose
Gamez via ase-users
Gesendet: Dienstag, 20. April 2021 09:16
An: ase-users at listserv.fysik.dtu.dk
Betreff: [ase-users] Development proposal

 

Dear ASE developers,

 

Firstly, I would like to thank you for the great work that you’ve done with
ASE. I find I a great tool that I find extremely useful in my work. Indeed,
I have incorporated it extensively into my daily work, which is also the
reason of my consequence. 

 

In my case, I work extensively with TURBOMOLE and I have extended some of
the functionalities of the TM wrapper in ASE:

*	Updated the list of supported DFT functionals (as of TURBOMOLE v7.5)
*	Added support of Grimme’s dispersion corrections
*	Added support for TURBOMOLE paralellisation
*	TM Optimiser can now optimize transition states.

 

If these features are of interest to be part of the official release of ASE,
feel free to contact me to see how to merge them.

 

Cheers,

 

José

 

Freundliche Grüße / Best regards,

 

Jose Gamez

 

DRD2 Digital R&D II

 




 

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