dftd3 / simple-dftd3

reimplementation of the DFT-D3 program

https://dftd3.readthedocs.io

GNU Lesser General Public License v3.0

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PySCF: Add support for recording dispersion energy #38

Closed awvwgk closed 1 year ago

awvwgk commented 1 year ago

See https://github.com/pyscf/pyscf/blob/8b3fef8cf18f10d430261d4a8bea21fadf19bb1f/pyscf/scf/hf.py#L1054-L1076.

Closes #37

codecov[bot] commented 1 year ago

Codecov Report

Merging #38 (cbb42df) into main (d5b72de) will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##             main      #38   +/-   ##
=======================================
  Coverage   50.35%   50.35%           
=======================================
  Files          34       34           
  Lines        3753     3753           
  Branches     1595     1595           
=======================================
  Hits         1890     1890           
  Misses       1192     1192           
  Partials      671      671

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