InternalStrain¶

class py4vasp.data.InternalStrain(raw_data)¶

Bases: py4vasp.data._base.DataBase

The internal strain

You can use this class to extract the internal strain of a linear response calculation.

Parameters: raw_internal_strain (RawInternalStrain) – Dataclass containing the raw internal strain data.

Methods Summary

`from_dict`(dict_)	Initialize refinement class from data dictionary
`from_file`([file])	Read the data dictionary from the given file.
`print`()	Print a string representation of this class to standard output.
`read`()
`to_dict`()

Methods Documentation

classmethod from_dict(dict_)¶

Initialize refinement class from data dictionary

Parameters: data_dict (dict) – Data dictionary that contains one or more different raw data sources.

classmethod from_file(file=None)¶

Read the data dictionary from the given file.

You want to use this method if you want to avoid using the Calculation wrapper, for example because you renamed the output of the VASP calculation.

Parameters: file (str or Path or raw.File) – Filename from which the data is extracted. If not present the default filename is used. Alternatively, you can open the file yourself and pass the File object. In that case, you need to take care the file is properly closed again and be aware the generated instance of this class becomes unusable after the file is closed.
Returns: The returned instance handles opening and closing the file for every function called on it, unless a File object in which case this is left to the user.
Return type: DataBase