Add pass-through arguments and allow setting parameters in PySCF wrapper

dftd3 / simple-dftd3

reimplementation of the DFT-D3 program

https://dftd3.readthedocs.io

GNU Lesser General Public License v3.0

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Add pass-through arguments and allow setting parameters in PySCF wrapper #44

Closed awvwgk closed 1 year ago

awvwgk commented 1 year ago

[x] allow setting damping parameters explicitly in PySCF wrapper
[x] allow to pass-through options to dispersion corrections in object patching
[x] add tests
[x] add docs

Closes #40

codecov[bot] commented 1 year ago

Codecov Report

Merging #44 (60b8b8c) into main (cf9d7a8) will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##             main      #44   +/-   ##
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  Coverage   50.42%   50.42%           
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  Files          34       34           
  Lines        3758     3758           
  Branches     1595     1595           
=======================================
  Hits         1895     1895           
  Misses       1192     1192           
  Partials      671      671

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