friendzone.utils.unwrap_inputs

Functions

_compare_mol_and_point(mol, points)	This function is essentially a work around for the comparisons not being
unwrap_inputs(pt, inputs)	Code factorization for unwrapping a module's inputs.

Module Contents

friendzone.utils.unwrap_inputs._compare_mol_and_point(mol, points)

This function is essentially a work around for the comparisons not being exposed to Python.

friendzone.utils.unwrap_inputs.unwrap_inputs(pt, inputs)

Code factorization for unwrapping a module’s inputs.

Many of our friends expose interfaces which are analogous to high-level property types like TotalEnergy, AOEnergy, and EnergyNuclearGradient. Furthermore, most of our friends expose all of these calculations through a single interface. The result is that many of our modules start by having dispatch logic akin to “if we’re doing an energy calculation, unwrap this way.” Or “if we’re doing a gradient, unwrap this other way.” This function factors that logic out into a single function.