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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Bugfix translate molecule #411

Closed Brakjen closed 2 years ago

Brakjen commented 2 years ago

Resolves #410.

There was a (severe) error in how the center of mass was calculated and applied. I think these changes fixes the error.

codecov[bot] commented 2 years ago

Codecov Report

Merging #411 (23831ee) into master (82ee2b5) will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##           master     #411   +/-   ##
=======================================
  Coverage   68.04%   68.04%           
=======================================
  Files         182      182           
  Lines       15208    15208           
=======================================
  Hits        10349    10349           
  Misses       4859     4859

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stigrj commented 2 years ago

Works on H2O, so merging