mobility

class isicle.mobility.MobcalWrapper

Wrapper for Mobcal functionality.

Implements WrapperInterface to ensure required methods are exposed.

temp_dir

Path to temporary directory used for simulation.

Type:

str

geom

Internal molecule representation.

Type:

Geometry

result

Dictionary containing simulation results.

Type:

dict

_abc_impl = <_abc._abc_data object>

_configure_lennard_jones(path=None)

_configure_mobcal(i2=5013489, buffer_gas='helium', buffer_gas_mass=4.0026, temp=300, ipr=1000, itn=10, inp=48, imp=1024, processes=24)

_default_value = None

_defaults = ['geom', 'result', 'temp_dir']

configure(lennard_jones='default', i2=5013489, buffer_gas='helium', buffer_gas_mass=4.0026, temp=300, ipr=1000, itn=10, inp=48, imp=1024, processes=24, command=None)

Configure the run.

finish()

Collect MOBCAL simulation results.

Returns:

Dictionary containing relevant outputs from the simulation.

Return type:

dict

parse()

Parse Mobcal simulation results.

Returns:

Dictionary containing parsed outputs from the simulation.

Return type:

dict

run(geom, **kwargs)

Execute/submit the run.

save_geometry()

Save internal Geometry representation to file.

Raises:

TypeError – If geometry loaded from .xyz is saved to another format.

set_geometry(geom)

Set Geometry instance for simulation.

Parameters:

geom (Geometry) – Molecule representation.

submit()

Configure the run.

isicle.mobility._mobcal_selector()

isicle.mobility.calculate_ccs(geom, **kwargs)