Connecting ORCA with i-PI

[Louie SLOCOMBE]

Hi i-PI community,

I am currently facing the challenge of connecting I-PI to ORCA via ASE. Since ORCA does not provide direct server support, I have been trying to use an I-PI-ASE double server. However, I have not been successful so far.

Does anyone have a minimum working example of an ASE double server for ORCA? Or could you advise me on how to get started?

I would appreciate any help or advice.

Many thanks,
Louie

[Mariana Rossi]

Hey Louie, in this case you just set ORCA as a calculator and then use the i-PI communication with ASE normally - I think.
I assume you are trying to follow the examples here:

https://github.com/i-pi/i-pi/tree/main/examples/clients/ase_client

-> does something like this work? https://github.com/i-pi/i-pi/tree/main/examples/clients/ase_client/aims

also please let us know because the latest release of ASE broke many things, so it is possible that the examples in this last folder work with the previous release and need to be reworked (we are interested if that is the case).

If ORCA itself does not have server tcp/ip communication, then the double-server situation should not work. If it does, it should work and the problem may be with the ASE version.

We need more info, depending on your tests.

[Venkat Kapil]

You may want to first check the ORCA-ASE interface separately, e.g., on a single-point calculation. If that works, there is no reason for the interface with i-PI not to work.