Adding "kMC" to available methods

NOMAD and FAIRmat
1

Hi.
Would it be possible for you to add kMC (kinetic Monte Carlo) to the methods recognized by NOMAD? I cannot set results.method.method_name to kMC because it’s Enum-only.

2

Dear Fabian,

thank you for reaching out. I will add it tomorrow morning and let you know.

@JFRudzinski probably knows better, but I believe that adding support for kMC was also on our plan.
Would you mind sharing a link to your kMC code when you’re ready? We could see how to incorporate it, or promote the plugin.

Kind regards,
Nathan Daelman

3

Dear Fabian,

one more question, before I merge the kMC option.
How did you currently add your kMC schema? If you don’t have access to results, neither will you to run. So are you perhaps using data?

I’m asking, since with data you can already power the search locally.
Even if I add kMC now, if you aren’t tracking the develop branch, you’ll have to wait for an update. The other option would be faster.

Best,
Nathan Daelman

4

Hi.
Thanks for adding kmc. I‘m writing parsers for our local Oasis.
Best
Fabian

5

@fabian_li sorry for the delayed response. Indeed, we have plans to eventually add proper support for various kMC methods in the central NOMAD. I cannot say precisely when, but I hope and think there is a good chance it may be done sometime in 2024.

Knowing that there are active users looking for this support will definitely help to push this up on our priority list. For that reason, I strongly encourage you to keep us updated about your efforts (certainly if you have issues, but also sharing progress that you make).

Please feel free also to email me directly ([email protected]) in this context.

Best,
Joe

6

I‘m writing parsers for our local Oasis.

That’s great. Where do you store your kMC section under? Is it run.method or data?
If it’s the latter, we could hook up search to it now already, without using results.

Regards,
Nathan

7

Thanks for all your efforts.

It’s under run.
Best
Fabian