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[BUGFIX] Loading basis set data for larger elements #6159
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Hello. You may have forgotten to update the changelog!
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Codecov ReportAll modified and coverable lines are covered by tests ✅
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
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Hits ? 42214
Misses ? 142
Partials ? 0 ☔ View full report in Codecov by Sentry. |
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Thanks @obliviateandsurrender, looks good.
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Looks good to me! Just curious how come we didn't catch this bug earlier? Incomplete test cases?
@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 |
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 theorbital_map
for theload_basisset
function.Benefits: Molecules with such elements can now be built.
Possible Drawbacks: N/A
Related GitHub Issues: N/A