Enhanced error message of Arkane GaussianLog loadGeometry #1562
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alongd
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This looks good to me can you rebase? |
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Codecov Report
@@ Coverage Diff @@
## master #1562 +/- ##
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Coverage 41.85% 41.85%
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Files 165 165
Lines 28007 28007
Branches 5713 5713
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Hits 11721 11721
Misses 15497 15497
Partials 789 789Continue to review full report at Codecov.
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rebased |
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This minor PR is ready to be merged. Could anyone approve it? |
mliu49
approved these changes
Mar 27, 2019
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The error massage of the loadGeometry method in Arkane's GaussianLog class was elaborated. If a species has more than 50 atoms, users should add the
iop(2/9=2000)keyword to the input file for ask Gaussian to print the input orientation geometry.