Molecule Hash Canary Tests #208
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mattwelborn
approved these changes
Feb 5, 2020
loriab
approved these changes
Feb 5, 2020
|
It just shows that we do not have enough tests. Thousands of QCArchive tests, only caught by one! |
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Description
Adds all Fractal molecule hash canaries to QCElemental and reverts the order of operations change for hashing molecule in the
from_dataprocedure. Hashing molecules is fairly sensitive to the order of operations and this was disrupted slightly when thefrom_dataprocedure stopped passing thevalidateflag through to the__init__. This was primarily done to prevent a duplicate to/from schema, but had the worrying effect that the geometry was not correctly rounded. A new flag has been introduced to fix this particular issue.Changelog description
Fixes a Molecule hashing issue due to order of operations changes in
Molecule.from_data.Status