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Doc/improvements for ExternalActiveSpaceMethod #327

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@RenkeHuang RenkeHuang commented May 4, 2023

Description

This PR aims to document the external active space solver interface (PR #217), update the manual and some minor improvements of the JSON interface (issue #325).

Manual

  • Sample input for reading external RDMs
  • Sample input for export integrals (bare and dressed)
  • Relevant options

Feature improvements

  • Add information about the point group in the JSON file

Checklist

  • Documented new features in the manual
  • Ready to go!

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codecov bot commented May 4, 2023

Codecov Report

Patch coverage has no change and project coverage change: -0.01 ⚠️

Comparison is base (cf0cdea) 66.79% compared to head (4f05619) 66.79%.

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #327      +/-   ##
==========================================
- Coverage   66.79%   66.79%   -0.01%     
==========================================
  Files         212      212              
  Lines       56542    56542              
==========================================
- Hits        37766    37765       -1     
- Misses      18776    18777       +1     

see 1 file with indirect coverage changes

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@RenkeHuang RenkeHuang changed the title Add doc for ExternalActiveSpaceMethod Doc/improvements for ExternalActiveSpaceMethod May 5, 2023
@RenkeHuang RenkeHuang changed the title Doc/improvements for ExternalActiveSpaceMethod Doc/improvements for ExternalActiveSpaceMethod May 5, 2023
@RenkeHuang RenkeHuang requested review from fevangelista and imagoulas and removed request for fevangelista May 5, 2023 18:56
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fevangelista commented Oct 27, 2023

@RenkeHuang : most of this looks fine but I was wondering: why did some of the reference files/values change? Is still something left to do here?

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2 participants