This PR introduces a new Unit class to FlowerMD, which contains commonly used units from unyt package.
With this change, all values with units in FlowerMD are formatted as value * flower.Units.<unit>. For example, a temperature in Kelvin is 300 * flowermd.Units.K.
This PR also makes the following changes to the interface of run functions in Simulation class:
The variable kT is now temperature , which can handle both kT values (unitless) and temperature values with units.
The n_steps variable is now called duration, which can be both a number (number of steps) or time length with units.
ToDo:
[ ] Make same changes for pressure and add pressure units
This PR introduces a new Unit class to FlowerMD, which contains commonly used units from
unytpackage.With this change, all values with units in FlowerMD are formatted as
value * flower.Units.<unit>. For example, a temperature in Kelvin is300 * flowermd.Units.K.This PR also makes the following changes to the interface of run functions in
Simulationclass:kTis nowtemperature, which can handle both kT values (unitless) and temperature values with units.n_stepsvariable is now calledduration, which can be both a number (number of steps) or time length with units.ToDo: