Fast LENS calculations #130
Closed
matteobecchi
started this conversation in
Ideas
Replies: 1 comment
-
|
I'm done with the new LENS implementation. I'll wait for Simone PR to be merged and then I'll push mine. In the end we used containment for the There could be some "aesthetic" work to do, but at leas all tests pass, so the calculations seem to match with the old ones! |
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
-
@SimoneMartino98 has written a new code for LENS that makes it super fast.
I wanted to implement it, but there is a major problem that makes this quite a time consuming update: not only LENS, but many of the functions that need to compute neighbors lists, use a function from the current lens package. The corresponding function in the new implementation is structured differently and gives a different output type, so we can't simply replace it.
I would suggest to add to the new implementation a function with the same name, input and output of the old one, which then calls the new (fastest) one. I. this way all the code keeps working, and it's faster.
The function is
dynsight.lens.list_neighbours_along_trajectory(), and it is used by basically all the descriptors, with the only exception of the SOAP-related ones.Beta Was this translation helpful? Give feedback.
All reactions