Skip to content

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

Merged
awvwgk merged 3 commits intodftd3:mainfrom
awvwgk:pyscf-param
Jul 18, 2023
Merged

Add pass-through arguments and allow setting parameters in PySCF wrapper#44
awvwgk merged 3 commits intodftd3:mainfrom
awvwgk:pyscf-param

Conversation

@awvwgk
Copy link
Member

@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
@codecov
Copy link

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           

📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more

@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
@awvwgk awvwgk deleted the pyscf-param branch July 18, 2023 11:54
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

python related to the Python API

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Provide flexible PySCF wrapper to set custom damping parameters

1 participant