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Python-based codes to add to QCEngine
Feature
Add a new feature to the project
#15
by dgasmith
was closed Feb 28, 2019
3 tasks
Add more tests to check different input types
Computation
Issues related to single program execution
Good First Issue
Good for newcomers
Procedure
Issues related to procedures
Test returning as Pydantic objects and not just dicts
Computation
Issues related to single program execution
Good First Issue
Good for newcomers
Procedure
Issues related to procedures
GeomeTRIC does not add a provenance
Bug
Something isn't working
Enhancement
Expansion of a pre-existing feature.
Virtual core allocations
Question
Further information is requested
#1
by dgasmith
was closed Sep 11, 2019
psi4 CCSD(T) D1/D2 diagnostics not reported for open shell case
#113
by ffangliu
was closed Jul 25, 2019
The output dictionary from TeraChem does not have the 'return_energy' key in the properties.
#444
by hjnpark
was closed Mar 27, 2024
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