cp2k/aimd_output format

Aliases

cp2k/aimd_output

Implementation: CP2KAIMDOutputFormat

Overview

CP2K AIMD calculation directory.

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations.

The reader pairs the first *pos*.xyz trajectory with the first CP2K .log file in the directory and extracts coordinates, cells, energies, forces, and virials where available.

Quick examples

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

import dpdata

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

Conversions

Convert from this format to LabeledSystem

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

dpdata.LabeledSystem.from_cp2k_aimd_output(file_name, restart=False, **kwargs) → dpdata.system.LabeledSystem

Load a labeled CP2K AIMD trajectory.

Parameters:

file_namestr or os.PathLike

Directory containing CP2K position and log files.

restartbool, default=False

Whether the trajectory is from a restarted CP2K calculation.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem

converted system