cp2k_to_prm

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

Index

PRMMapping	A TypedMapping providing tools for converting CP2K settings to .prm-compatible values.
CP2K_TO_PRM

API

class FOX.io.cp2k_to_prm.PRMMapping

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.