Closed richardjgowers closed 6 months ago
Currently to create a Settings object you need something like:
from openff.units import unit openmm_rfe.equil_rfe_settings.SimulationSettings(equilibration_length=10 * unit.nanosecond, production_length=16 * unit.nanosecond)
It would be handy if this also worked:
openmm_rfe.equil_rfe_settings.SimulationSettings(equilibration_length='10 ns', production_length='16 ns')
Ideally this could be done with a validator through the pydantic tooling(?)
Somewhat related to the CLI tooling as it would make defining Quantity objects a lot easier in the yaml
this works if the type annotation in the model is FloatQuantity['nanosecond'] or similar
FloatQuantity['nanosecond']
Currently to create a Settings object you need something like:
It would be handy if this also worked:
Ideally this could be done with a validator through the pydantic tooling(?)
Somewhat related to the CLI tooling as it would make defining Quantity objects a lot easier in the yaml