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.-
key
¶ The key(s) within
PRMMapping.key_path
containg the actual properties of interest, e.g."epsilon"
and"sigma"
.Type: tuple
[str
]
-
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
containingPRMMapping
instances.