Package outcomes

Module containing STU workups. New workups need to be added here.

See https://stu.schrodinger.com/doc/workups for up to date documentation.

Submodules

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schrodinger.test.stu.outcomes.compareDesmondSystems
schrodinger.test.stu.outcomes.compareDesmondSystems': script used to compare two desmond systems
schrodinger.test.stu.outcomes.compare_csv
schrodinger.test.stu.outcomes.compare_csv': See compare_csv docstring
schrodinger.test.stu.outcomes.correlate_workup
schrodinger.test.stu.outcomes.correlate_workup'
schrodinger.test.stu.outcomes.desmond: This is a module for use in the backend test utility's workup routine.
schrodinger.test.stu.outcomes.desmond_workups: Desmond workup techniques, all based on actual numerical results.
schrodinger.test.stu.outcomes.failures: STU workup exception types.
schrodinger.test.stu.outcomes.jaguarDiff
schrodinger.test.stu.outcomes.jaguarDiff': Provides the jaguarDiff workup method for use with jaguar and qsite jobs.
schrodinger.test.stu.outcomes.job_status: Contains workups relating to the exit status of the job.
schrodinger.test.stu.outcomes.prime_workups
schrodinger.test.stu.outcomes.smarts_check
schrodinger.test.stu.outcomes.smarts_check'
schrodinger.test.stu.outcomes.standard_workups: Contains the class _PropertyCompare, and several functions to perform test workups.
schrodinger.test.stu.outcomes.structure_comparisons: Provides functions for comparing structure files.
schrodinger.test.stu.outcomes.workup_desmond
schrodinger.test.stu.outcomes.workup_desmond': A module to run workup on Desmond's system builder jobs based on a cfg file.

Variables

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__package__ = 'schrodinger.test.stu.outcomes'