Fix encoding of input Molecule coordinates in cclib TaskDocument
#411
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Andrew-S-Rosen
changed the title
TaskDocumentTaskDocument
Andrew-S-Rosen
changed the title
TaskDocumentMolecule coordinates in cclib TaskDocument
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@utf, this should be ready to go! |
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #411 +/- ##
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- Coverage 64.95% 64.87% -0.08%
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Files 74 74
Lines 7193 7192 -1
Branches 946 947 +1
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- Hits 4672 4666 -6
- Misses 2221 2228 +7
+ Partials 300 298 -2
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Thank you! |
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Closes #406. The coordinates for the
"molecule_unoriented"Moleculeobject were stored as numpy str format instead offloat. This PR fixes the encoding.