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Support PySCF#17

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awvwgk merged 1 commit intomainfrom
pyscf
May 1, 2022
Merged

Support PySCF#17
awvwgk merged 1 commit intomainfrom
pyscf

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@awvwgk
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@awvwgk awvwgk commented Apr 30, 2022

Supply an interface like pyscf/dftd3.

  • cleanup implementation (handle incorrect damping versions, ...)
  • add type hints for function signatures
  • add examples to docstrings
  • document in README / sphinx pages

Related pyscf/pyscf#983

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codecov bot commented Apr 30, 2022

Codecov Report

Merging #17 (e25a336) into main (4a95d4e) will not change coverage.
The diff coverage is n/a.

@@           Coverage Diff           @@
##             main      #17   +/-   ##
=======================================
  Coverage   50.20%   50.20%           
=======================================
  Files          34       34           
  Lines        3719     3719           
  Branches     1578     1578           
=======================================
  Hits         1867     1867           
  Misses       1192     1192           
  Partials      660      660           

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lgtm-com bot commented Apr 30, 2022

This pull request introduces 1 alert when merging eb6d18a into 4a95d4e - view on LGTM.com

new alerts:

  • 1 for Unused import

@awvwgk awvwgk force-pushed the pyscf branch 2 times, most recently from dc75007 to 40ad821 Compare May 1, 2022 11:01
@awvwgk awvwgk merged commit e18405b into main May 1, 2022
@awvwgk awvwgk deleted the pyscf branch May 1, 2022 11:13
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