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uibcdf / MolSysMT

Open source library to work with molecular systems
https://www.uibcdf.org/MolSysMT/
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Change the units library #10

Closed dprada closed 3 years ago

dprada commented 3 years ago

The library to work with units should probably be changed from simtk.unit to pint or unyt. See issue https://github.com/openmm/openmm/issues/2966

dprada commented 3 years ago

Or we could probably make a temporary set of methods to choose the unit engine to work with between i.e. simtk.unit, pint, or unyt. Something like:

import unit_wizard

var = 1.0 * unit_wizard.unit('nanometers', form='simtk.unit')
var2 = unit_wizard.translate(var, to_form='pint')
var2 = unit_wizard.convert(var, 'milimeters')
var2 = unit_wizard.convert(var, 'milimeters', to_form='pint')

Why? Because OpenMM and relatives work with simkt.unit, but there might be a situation where the user would like to work with other unit libraries.

dprada commented 3 years ago

An auxiliary python library to help choose the quantity form (simtk.unit, Pint, unyt, ...) is beginning to be implemented as PyUnitWizard. It can be useful in MolSysMT in case different external libraries, accepting different forms, are joined in the same workflow. For example, Psi4 works with QCElemental and OpenMM with simtk.unit. (Can we find more examples?)