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[BUGFIX] Loading basis set data for larger elements #6159

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merged 3 commits into from
Aug 28, 2024

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obliviateandsurrender
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Context: Downloading basis set data for elements that had SPD-type orbitals raised an error, this PR fixes that.

Description of the Change: Accounts for the SPD-type orbitals in the orbital_map for the load_basisset function.

Benefits: Molecules with such elements can now be built.

Possible Drawbacks: N/A

Related GitHub Issues: N/A

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Hello. You may have forgotten to update the changelog!
Please edit doc/releases/changelog-dev.md with:

  • A one-to-two sentence description of the change. You may include a small working example for new features.
  • A link back to this PR.
  • Your name (or GitHub username) in the contributors section.

@obliviateandsurrender obliviateandsurrender changed the base branch from master to v0.38.0-rc0 August 27, 2024 20:11
@obliviateandsurrender obliviateandsurrender changed the title Fix loading basis set data for larger elements [BUGFIX] Loading basis set data for larger elements Aug 27, 2024
@obliviateandsurrender obliviateandsurrender added this to the v0.38 milestone Aug 27, 2024
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codecov bot commented Aug 27, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Please upload report for BASE (v0.38.0-rc0@0dea532). Learn more about missing BASE report.

Additional details and impacted files
@@              Coverage Diff               @@
##             v0.38.0-rc0    #6159   +/-   ##
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  Coverage               ?   99.66%           
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  Files                  ?      445           
  Lines                  ?    42356           
  Branches               ?        0           
==============================================
  Hits                   ?    42214           
  Misses                 ?      142           
  Partials               ?        0           

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@soranjh soranjh left a comment

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Thanks @obliviateandsurrender, looks good.

@soranjh soranjh added the bug 🐛 Something isn't working label Aug 27, 2024
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@austingmhuang austingmhuang left a comment

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Looks good to me! Just curious how come we didn't catch this bug earlier? Incomplete test cases?

@obliviateandsurrender
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@austingmhuang we recently started supporting elements beyond the second period which was tested. I tested it for larger basis sets for those elements (which is more expected), so this particular edge case with STO-3G kind of slipped through.

@obliviateandsurrender obliviateandsurrender merged commit c9e35e8 into v0.38.0-rc0 Aug 28, 2024
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@obliviateandsurrender obliviateandsurrender deleted the orbital-map-hot-fix branch August 28, 2024 16:02
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3 participants