theochem / procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

https://procrustes.qcdevs.org/

GNU General Public License v3.0

109 stars 20 forks source link

Peng's Algorithm (updated PR) #187

Closed banrovegrie closed 2 years ago

banrovegrie commented 2 years ago

This stands in place of #180 in order to keep the git log clean as @FanwangM mentioned.

codecov[bot] commented 2 years ago

Codecov Report

Merging #187 (8c7015b) into master (6efd8e9) will decrease coverage by 0.09%. The diff coverage is 93.33%.

@@            Coverage Diff             @@
##           master     #187      +/-   ##
==========================================
- Coverage   94.48%   94.38%   -0.10%     
==========================================
  Files          11       11              
  Lines         671      695      +24     
==========================================
+ Hits          634      656      +22     
- Misses         37       39       +2

Impacted Files	Coverage Δ
procrustes/psdp.py	`95.55% <93.33%> (-1.42%)`	:arrow_down:

banrovegrie commented 2 years ago

@FanwangM this is fine right?

banrovegrie commented 2 years ago

@FanwangM any changes here?

FanwangM commented 2 years ago

@FanwangM any changes here?

Please see the comments.

banrovegrie commented 2 years ago

@FanwangM I guess we can merge this PR?