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