INTEGRATOR_KWARG_UNITS

torch_sim.runners.INTEGRATOR_KWARG_UNITS = {Integrator.npt_crescale_isotropic: {'dt': IntegratorKwargUnits(factors=(('init', 98.22694788464062), ('step', 98.22694788464062))), 'external_pressure': IntegratorKwargUnits(factors=(('step', 6.241509125883258e-07),)), 'isothermal_compressibility': IntegratorKwargUnits(factors=(('init', 1602176.6208),)), 'kT': IntegratorKwargUnits(factors=(('init', 1.0), ('step', 1.0))), 'tau': IntegratorKwargUnits(factors=(('step', 98.22694788464062),)), 'tau_p': IntegratorKwargUnits(factors=(('init', 98.22694788464062),))}, Integrator.npt_crescale_triclinic: {'dt': IntegratorKwargUnits(factors=(('init', 98.22694788464062), ('step', 98.22694788464062))), 'external_pressure': IntegratorKwargUnits(factors=(('step', 6.241509125883258e-07),)), 'isothermal_compressibility': IntegratorKwargUnits(factors=(('init', 1602176.6208),)), 'kT': IntegratorKwargUnits(factors=(('init', 1.0), ('step', 1.0))), 'tau': IntegratorKwargUnits(factors=(('step', 98.22694788464062),)), 'tau_p': IntegratorKwargUnits(factors=(('init', 98.22694788464062),))}, Integrator.npt_langevin_anisotropic: {'alpha': IntegratorKwargUnits(factors=(('init', 0.010180505671156725),)), 'b_tau': IntegratorKwargUnits(factors=(('init', 98.22694788464062),)), 'cell_alpha': IntegratorKwargUnits(factors=(('init', 0.010180505671156725),)), 'dt': IntegratorKwargUnits(factors=(('init', 98.22694788464062), ('step', 98.22694788464062))), 'external_pressure': IntegratorKwargUnits(factors=(('step', 6.241509125883258e-07),)), 'kT': IntegratorKwargUnits(factors=(('init', 1.0), ('step', 1.0)))}, Integrator.npt_langevin_isotropic: {'alpha': IntegratorKwargUnits(factors=(('init', 0.010180505671156725),)), 'b_tau': IntegratorKwargUnits(factors=(('init', 98.22694788464062),)), 'cell_alpha': IntegratorKwargUnits(factors=(('init', 0.010180505671156725),)), 'dt': IntegratorKwargUnits(factors=(('init', 98.22694788464062), ('step', 98.22694788464062))), 'external_pressure': IntegratorKwargUnits(factors=(('step', 6.241509125883258e-07),)), 'kT': IntegratorKwargUnits(factors=(('init', 1.0), ('step', 1.0)))}, Integrator.npt_nose_hoover_isotropic: {'b_tau': IntegratorKwargUnits(factors=(('init', 98.22694788464062),)), 'dt': IntegratorKwargUnits(factors=(('init', 98.22694788464062), ('step', 98.22694788464062))), 'external_pressure': IntegratorKwargUnits(factors=(('step', 6.241509125883258e-07),)), 'kT': IntegratorKwargUnits(factors=(('init', 1.0), ('step', 1.0))), 't_tau': IntegratorKwargUnits(factors=(('init', 98.22694788464062),))}, Integrator.nve: {'dt': IntegratorKwargUnits(factors=(('step', 98.22694788464062),)), 'kT': IntegratorKwargUnits(factors=(('init', 1.0),))}, Integrator.nvt_langevin: {'dt': IntegratorKwargUnits(factors=(('step', 98.22694788464062),)), 'gamma': IntegratorKwargUnits(factors=(('step', 0.010180505671156725),)), 'kT': IntegratorKwargUnits(factors=(('init', 1.0), ('step', 1.0)))}, Integrator.nvt_nose_hoover: {'dt': IntegratorKwargUnits(factors=(('init', 98.22694788464062), ('step', 98.22694788464062))), 'kT': IntegratorKwargUnits(factors=(('init', 1.0), ('step', 1.0))), 'tau': IntegratorKwargUnits(factors=(('init', 98.22694788464062),))}, Integrator.nvt_vrescale: {'dt': IntegratorKwargUnits(factors=(('step', 98.22694788464062),)), 'kT': IntegratorKwargUnits(factors=(('init', 1.0), ('step', 1.0))), 'tau': IntegratorKwargUnits(factors=(('step', 98.22694788464062),))}}

dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object’s

(key, value) pairs

dict(iterable) -> new dictionary initialized as if via:

d = {} for k, v in iterable:

d[k] = v

dict(**kwargs) -> new dictionary initialized with the name=value pairs

in the keyword argument list. For example: dict(one=1, two=2)