aiida_cusp.data.inputs.vasp_incar module¶
Datatype and methods to initialize and interact with VASP specific INCAR input data
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class
aiida_cusp.data.inputs.vasp_incar.
IncarWrapper
¶ 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.Parameters: incar (dict or Incar
) – input parameters used to construct theIncar
object or a incar object itself.
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class
aiida_cusp.data.inputs.vasp_incar.
VaspIncarData
(incar=None)¶ Bases:
aiida.orm.nodes.data.dict.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: pymatgen.io.vasp.inputs.Incar
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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
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