shirtsgroup / physical_validation

Physical validation of molecular simulations
https://physical-validation.readthedocs.io
MIT License
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Allow KE equilibration check to run without observable object #121

Closed ptmerz closed 3 years ago

ptmerz commented 3 years ago

KE equilibration doesn't need an observable object as input, but uses it to store some values (which speeds up the run in case that more than one test is run on the same simulation data). The addition in this change allows the KE equilibration check to run even if the input simulation data object did not initialize such an object.

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