ASAP

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broken "-ua" option

5

Hi! I'm trying to compute soap vectors for environments and then PCA the atomic soap vectors. the PCA map appears, but the output file doesn't get written, I get a...

gabor1

python package

13

hi guys! What is the plan and timescale of making this an installable python package? We are trying to use ASAP in a toolchain together with other tools, and finding...

gabor1

document --reducer-type in asap command line

1

If there is any documentation on what the various options for `--reducer-type` in the asap command line do, I was unable to find them. Which, if any, are equivalent to...

bernstei

no way to access atomic descriptors

4

There is a function that computes atomic descriptors, `compute_atomic_descriptors`, and these are saved in `self.atomic_desc`, but from what I can tell, there is no function that retrieves those (similar to...

bernstei

documentation of python interface

4

It would be great if the python interface had some documentation (as opposed to just the command line)

bernstei

multiple maps with the same PCA vectors

2

It would be useful to do maps of multiple data sets in the same space (e.g. same PCA vectors), side by side (multiple panels on the same page), colored by...

bernstei

Photoswitch example. Summary of changes that touch other parts of the codebase: 1. Extra flags added to `kpca.py` and `umap_reducer.py` in order to allow the usage of the Morgan fingerprint...

Ryan-Rhys

with the command 'asap gen_desc -f sps_all.xyz -p B-RSS soap' you can generate a file B-RSS.xyz then we run the command: 'asap map -f B-RSS.xyz -dm '[*]' -nbs pca' and...

katkoffff