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Using Self Capped distance function in guess_bonds #2006

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Merged
richardjgowers merged 5 commits into from
Aug 5, 2018
Merged

Using Self Capped distance function in guess_bonds #2006

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635ef32
added an option to check for pairs within coordinate array using brut…
ayushsuhane Jul 22, 2018
6416021
Modified guess bonds to use capped function
ayushsuhane Jul 22, 2018
172c7f1
seperated the self_capped_function, added tests, modified the guess_b…
ayushsuhane Jul 26, 2018
0edfb7c
modified CHANGELOG, and minor modifications
ayushsuhane Aug 4, 2018
7e7ab24
modified test for increased coverage, minor modifications to the self…
ayushsuhane Aug 5, 2018
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6 changes: 6 additions & 0 deletions package/CHANGELOG
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Expand Up @@ -20,6 +20,12 @@ The rules for this file:

Enhancements


* Modified topology.guessers.guess_bonds to automatically select the
fastest method for guessing bonds using
lib.distance.self_capped_distance (PR # 2006)
* Added lib.distances.self_capped_distance to internally select the
optimized method for distance evaluations of coordinates with itself. (PR # 2006)
* Added augment functionality to create relevant images of particles
in the vicinity of central cell to handle periodic boundary
conditions (PR #1977)
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