[ase-users] Support for ORCA in ASE?

[Rasmus Karlsson]

Hi Martin,

(I'm not a core developer)

ASE is open to contributions, and operates in a relatively decentralized fashion. If an ORCA dev wants to write an ASE
interface, they are free to just do so and submit a merge request. If
someone else wants to, that's fine too. I'm
not aware of anyone writing an ORCA interface already. I think the standard answer is:
look at one of the other interfaces that are for a code similar to
yours, and see if you can work out how your interface would work:
https://wiki.fysik.dtu.dk/ase/development/calculators.html

But perhaps, if none of the actual ORCA devs wants to/has time to write one, the perfect person to write such an interface would be an
individual such as yourself, who has a direct personal interest and
would find the interface useful ;-).

Keep hope alive,

Rasmus

Martin Rahm via ase-users writes:

> Hi everyone, 
>
> The list of supported codes in ASE is impressive... with one important and
> borderline glaring exception. Adding ORCA support in ASE would enable powerful
> flexibility which currently is not available for ORCA users (unless you code it
> yourself from scratch). 
>
> I'm one of many that have been waiting and hoping for this to change. Any
> chance that it will? I've posted a similar request on the ORCA forum. 
>
> I am guessing such an effort would probably best be undertaken by one of the
> developers of ORCA  as it would make that code even more useful and accessible,
> and limit the chances of bugs in the ASE-implementation. 
>
> hopeful regards, 
> Martin 


-- 
Rasmus Karlsson, PhD