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Implement *neighbor_list* ASE function for the bond length analysis example #36

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blokhin opened this issue Aug 13, 2020 · 0 comments
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enhancement python Everything related to Python interaction with the MPDS API

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blokhin commented Aug 13, 2020

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).

@blokhin blokhin added enhancement python Everything related to Python interaction with the MPDS API labels Oct 8, 2021
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enhancement python Everything related to Python interaction with the MPDS API
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