aiida_cusp.data.inputs.vasp_incar module

Datatype and methods to initialize and interact with VASP specific INCAR input data

class aiida_cusp.data.inputs.vasp_incar.IncarWrapper(incar=None)

Bases: object

Utility class for initializing pymatgen.io.vasp.inputs.Incar data objects

Accepts either a Incar instance or a dictionary containing valid VASP Incar parameters which will be passed through to the Incar constructor. Note: If incar is set to None and empty incar file will be initialized.

Parameters:

incar (dict or Incar) – input parameters used to construct the Incar object or a incar object itself.

classmethod keys_to_upper_case(rawdict)

Transform all incar parameter keys to upper case

Parameters:

rawdict (dict) – input dictionary containing incar parameter key value pairs with keys possibly of mixed case

class aiida_cusp.data.inputs.vasp_incar.VaspIncarData(incar=None)

Bases: Dict

AiiDA compatible node representing a VASP incar data object based on the Incar datatype.

Parameters:

incar (dict or Incar) – input parameters used to construct the Incar object or a incar object itself (Note: may also be set to None to initialize an empty incar object and use the VASP default parameters)

get_incar()

Create and return a Incar instance initialized from the node’s stored incar data contents.

Returns:

a pymatgen Incar data instance

Return type:

pymatgen.io.vasp.inputs.Incar

write_file(filename)

Write the stored incar data to VASP input file.

Output of the contents to the file is redirected to the pymatgen.io.vasp.inputs.Incar.write_file() method and the created output file will be formatted as VASP input file (INCAR)

Parameters:

filename (str) – destination for writing the output file

Returns:

None