cp2k/output format

Aliases

cp2k/output

Implementation: CP2KOutputFormat

Overview

Single CP2K output file containing coordinates and calculation labels.

CP2K is a quantum chemistry and solid state physics software package. This legacy reader targets standard CP2K text output. For newer or unsupported CP2K layouts, use the separately maintained cp2kdata plugin referenced by the warning raised on parse failure.

Quick examples

The examples use the preferred alias cp2k/output; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="cp2k/output")

Conversions

Convert from this format to LabeledSystem

dpdata.LabeledSystem(file_name, restart=False, fmt: Literal['cp2k/output'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_cp2k_output(file_name, restart=False, **kwargs) → dpdata.system.LabeledSystem

Load frames from a CP2K text output.

Parameters:

file_namestr or os.PathLike

CP2K output file.

restartbool, default=False

Reserved for compatibility with the AIMD reader.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem

converted system