Add function to calculate soap descriptors #74
Conversation
There was a problem hiding this comment.
Docstring is also critical for a new tool, but for a tool like this it could be as simple as "Creates a dscribe.SOAP object and creates descriptors from it, as documented below (if dscribe is available:" and then (conditionally on dscribe being available) append the the docs from SOAP and SOAP.create to the function's __doc__ attribute. Actually, I guess the structure arg should still be documented, but the rest line up perfectly with the wrapped library so there's no need to re-write things here.
structuretoolkit/analyse/dscribe.py
Outdated
| @@ -0,0 +1,44 @@ | |||
| def calculate_soap_descriptor_per_atom( | |||
There was a problem hiding this comment.
Nit: I'd just go with stk.analyse.soap_descriptor_per_atom as I'm not convinced calculate_ really adds any information
| return periodic_soap.create( | ||
| system=structure, | ||
| centers=centers, | ||
| n_jobs=n_jobs, | ||
| only_physical_cores=only_physical_cores, | ||
| verbose=verbose, | ||
| ) |
There was a problem hiding this comment.
I prefer
structure_soap_array = periodic_soap.create(...)
return structure_soap_array
More explicit and clearer to someone who is trying to figure out what the function does.
There was a problem hiding this comment.
That would actually integrate better with the workflow stuff too. There, we scrape the output channel label from whatever's after the return value -- giving it a nice variable like that keeps things extra tidy.
|
Check if it is possible to build |
No description provided.