MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
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Implement getting computed properties for a dataset #764

Closed bennybp closed 9 months ago

bennybp commented 9 months ago

Description

Enable getting lists of all properties computed by a dataset

This function returns a dictionary of specifications -> list of properties found in the records for this specification. Since most of the time every record for a given specification will have the same property keys, only one record is chosen. There could be the rare case where this isn't true.

Changelog description

Add ability to get a list of properties computed in a dataset

Status

codecov[bot] commented 9 months ago

Codecov Report

Merging #764 (30b5ad3) into main (f0f2250) will decrease coverage by 0.01%. The diff coverage is 78.94%.

Additional details and impacted files