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replace check for potcar hash with check for potcar summary stats #966
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@esoteric-ephemera , any further comments/details you have would be helpful |
tests for |
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #966 +/- ##
==========================================
+ Coverage 90.01% 90.03% +0.02%
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Files 138 138
Lines 13164 13182 +18
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+ Hits 11850 11869 +19
+ Misses 1314 1313 -1 ☔ View full report in Codecov by Sentry. |
We discussed this a bit and decided that for now, we'll maintain the legacy hash checking when the Submitted a PR to this branch to add legacy checking as a fallback when the |
This reverts commit 2c13dc9.
Add legacy potcar checking using md5 header hashes
Add catch for when Structure.get_space_group_info fails
The function
.get_potcar_hash()
has been removed from thePotcarSingle
class in pymatgen. As a stop gap while we are migrating to new validation practices, we need to still be able to verify that the potcars used for a calculation match the pymatgen input set.The proposed change from @esoteric-ephemera is to now check the potcar summary stats.