pyiron_atomistics.vasp.base.Input

class pyiron_atomistics.vasp.base.Input

Bases: object

Handles setting the input parameters for a VASP job.

incar

.vasp.vasp.Incar instance to handle the INCAR file inputs in VASP

kpoints

vasp.vasp.Kpoints instance to handle the KPOINTS file inputs in VASP

potcar

vasp.vasp.Potcar instance to set the appropriate POTCAR files for the simulation

Ideally, the user would not have to access the Input instance unless the user wants to set an extremely specific VASP tag which can’t se set using functions in Vasp().

Examples

>>> atoms =  CrystalStructure("Pt", BravaisBasis="fcc", a=3.98)
>>> ham = VaspBase("trial")
>>> ham.structure = atoms
>>> ham.calc_static()
>>> assert(atoms==ham.structure)
>>> assert(ham.input.incar["ISIF"]==-1)

__init__()

Methods

__init__()
from_dict(obj_dict)
get_input_parameter_dict(structure, ...)	Get an hierarchical dictionary of input files.
to_dict()
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