cp2k_to_prm¶

A TypedMapping subclass converting CP2K settings to .prm-compatible values.

Index¶

`PRMMapping`(args, *kwargs)	A `TypedMapping` providing tools for converting CP2K settings to .prm-compatible values.
`CP2K_TO_PRM`

class FOX.io.cp2k_to_prm.PRMMapping(*args, **kwargs)[source]¶

A TypedMapping providing tools for converting CP2K settings to .prm-compatible values.

name¶

The name of the PRMContainer attribute.

Type:	`str`

columns¶

The names relevant PRMContainer DataFrame columns.

Type:	`tuple` [`int`]

key_path¶

The path of CP2K Settings keys leading to the property of interest.

Type:	`tuple` [`str`]

key¶

The key(s) within PRMMapping.key_path containg the actual properties of interest, e.g. "epsilon" and "sigma".

Type:	`tuple` [`str`]

unit¶

The desired output unit.

Type:	`tuple` [`str`]

default_unit¶

The default unit as utilized by CP2K.

Type:	`tuple` [`str`, optional]

post_process¶

Callables for post-processing the value of interest. Set a particular callable to None to disable post-processing.

Type:	`tuple` [`Callable[[float], float]`, optional]

FOX.io.cp2k_to_prm.CP2K_TO_PRM : MappingProxyType[str, PRMMapping]¶: A Mapping containing PRMMapping instances.