pyiron_atomistics.vasp.metadyn.MetadynInput

class pyiron_atomistics.vasp.metadyn.MetadynInput

Bases: Input

__init__()

Methods

__init__()
from_dict(obj_dict)
from_hdf(hdf)
get_input_parameter_dict(structure, ...)	Get an hierarchical dictionary of input files.
to_dict()
to_hdf(hdf)
write(structure, modified_elements[, directory])	Writes all the input files to a specified directory

get_input_parameter_dict(structure: Atoms, modified_elements: list) → dict

Get an hierarchical dictionary of input files. On the first level the dictionary is divided in file_to_create and files_to_copy. Both are dictionaries use the file names as keys. In file_to_create the values are strings which represent the content which is going to be written to the corresponding file. In files_to_copy the values are the paths to the source files to be copied.

Parameters:

• structure (Atoms)

• modified_elements (list)

Returns:

hierarchical dictionary of input files

Return type:

dict

write(structure, modified_elements, directory=None)

Writes all the input files to a specified directory

Parameters:

• structure (atomistics.structure.atoms.Atoms instance) – Structure to be written

• directory (str) – The working directory for the VASP run