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

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merged 3 commits into from
Jul 18, 2023

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@awvwgk awvwgk commented Jul 17, 2023

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

Closes #40

@awvwgk awvwgk added the python related to the Python API label Jul 17, 2023
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codecov bot commented Jul 17, 2023

Codecov Report

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

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

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@awvwgk awvwgk force-pushed the pyscf-param branch 4 times, most recently from 7f7317b to cb0bd47 Compare July 18, 2023 11:30
@awvwgk awvwgk merged commit 917f27e into dftd3:main Jul 18, 2023
18 checks passed
@awvwgk awvwgk deleted the pyscf-param branch July 18, 2023 11:54
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Provide flexible PySCF wrapper to set custom damping parameters
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