dftbplus format

dftbplus format#

Aliases#

dftbplus

Implementation: DFTBplusFormat

Overview#

DFTB+ input/output pair for one labeled molecular configuration.

Pass a tuple containing the DFTB+ input geometry file and output result file. The reader combines symbols and coordinates from the input with the energy and forces from the output. See the DFTB+ documentation for the underlying file formats.

Quick examples#

The examples use the preferred alias dftbplus; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem(("dftb_in.hsd", "detailed.out"), fmt="dftbplus")

Conversions#

Convert from this format to LabeledSystem#

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

dpdata.LabeledSystem.from_dftbplus(file_paths, **kwargs) → 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.
**kwargsdict: other parameters

Returns:

LabeledSystem: converted system