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Add unit class to FlowerMD and allow using real units in Simulation runs #137
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…real pressure and real time length.
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Couple of issues that we need to look into:
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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 is300 * flowermd.Units.K
.This PR also makes the following changes to the interface of run functions in
Simulation
class:kT
is nowtemperature
, which can handle both kT values (unitless) and temperature values with units.n_steps
variable is now calledduration
, which can be both a number (number of steps) or time length with units.ToDo: