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no way to access atomic descriptors #58
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Note that from what I can tell if you call |
I think you are right. I'm a bit snowed under these couple of days but will fix it before the end of the week. |
On Oct 13, 2020, at 8:04 AM, Bingqing Cheng <notifications@github.com<mailto:notifications@github.com>> wrote:
I think you are right. I'm a bit snowed under these couple of days but will fix it before the end of the week.
In general, it would be useful to extend the howto_asaplib.rst with a complete atomic descriptor example.
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This is done now. In summary, one can just compute atomic_descriptors using, e.g. compute atomic descriptors onlyasapxyz.compute_atomic_descriptors(desc_spec_dict=soap_spec, and fetch it by: Will update the documentation shortly |
There is a function that computes atomic descriptors,
compute_atomic_descriptors
, and these are saved inself.atomic_desc
, but from what I can tell, there is no function that retrieves those (similar tofetch_computed_descriptors
which appears to only get global descriptors). This means that there's no way to generate that atomic descriptor design matrix without going through a file, sinceget_atomic_descriptors
does appear to read them.The text was updated successfully, but these errors were encountered: