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

API

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.