dftbplus format

Class: DFTBplusFormat

The DFTBplusFormat class handles files in the DFTB+ format.

This class provides a method to read DFTB+ files from a labeled system and returns a dictionary containing various properties of the system.For more information, please refer to the official documentation at the following URL: https://dftbplus.org/documentation

Attributes:

None

Methods

from_labeled_system(file_paths, **kwargs): Reads system information from files.

Conversions

Convert from this format to LabeledSystem

dpdata.LabeledSystem(file_paths, fmt: Literal['dftbplus'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_dftbplus(file_paths) → dpdata.system.LabeledSystem

Reads system information from the given DFTB+ file paths.

Parameters:

file_pathstuple

A tuple containing the input and output file paths. - Input file (file_in): Contains information about symbols and coord. - Output file (file_out): Contains information about energy and force.

Returns:

LabeledSystem

converted system