You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
In your example script for bond length analysis using ASE: it is mentioned that ASE is slow, and you could use a C-extension to speed it up. However, it looks like the algorithm for carrying out the bond length analysis is the culprit. Using the ASE's neighbor_list function, we found a speed-up of at least a factor of 2 in a similar example. We could not execute this particular example (as mentioned in a previous comment).
The text was updated successfully, but these errors were encountered:
via Jinhyun Chang:
In your example script for bond length analysis using ASE: it is mentioned that ASE is slow, and you could use a C-extension to speed it up. However, it looks like the algorithm for carrying out the bond length analysis is the culprit. Using the ASE's neighbor_list function, we found a speed-up of at least a factor of 2 in a similar example. We could not execute this particular example (as mentioned in a previous comment).
The text was updated successfully, but these errors were encountered: