Hirshfeld Automation #150
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Hirshfeld Automation #150
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Needs ci tests for the new functionality. This is coming soon |
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #150 +/- ##
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+ Coverage 88.23% 88.44% +0.20%
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Files 80 82 +2
Lines 3265 3340 +75
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+ Hits 2881 2954 +73
- Misses 384 386 +2
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
GaryLZW
approved these changes
Apr 10, 2024
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| def write_hirshfeld(text, natoms, start, outname): | ||
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It would be nice if you could write a docstring for this function. I got confused about the 'start' argument.
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Its an internal function that shouldn't really be seen by a user, but I agree that it is currently opaque
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A few scripts for automated hirshfeld extraction from FHI-aims.