pwmat/output format

Aliases

mlmd, movement, pwmat/mlmd, pwmat/movement, pwmat/output

Implementation: PwmatOutputFormat

Overview

PWmat MOVEMENT/OUT.MLMD labeled trajectory.

PWmat is a plane-wave based DFT electronic-structure calculation software using GPU acceleration.

These output files contain a sequence of cells and coordinates together with energies and optional force or virial labels. The reader supports frame subsampling and convergence filtering.

Quick examples

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

import dpdata

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

Conversions

Convert from this format to LabeledSystem

dpdata.LabeledSystem(file_name, begin=0, step=1, convergence_check=True, fmt: Literal['mlmd'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, begin=0, step=1, convergence_check=True, fmt: Literal['movement'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, begin=0, step=1, convergence_check=True, fmt: Literal['pwmat/mlmd'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, begin=0, step=1, convergence_check=True, fmt: Literal['pwmat/movement'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, begin=0, step=1, convergence_check=True, fmt: Literal['pwmat/output'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_mlmd(file_name, begin=0, step=1, convergence_check=True, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_movement(file_name, begin=0, step=1, convergence_check=True, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_pwmat_mlmd(file_name, begin=0, step=1, convergence_check=True, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_pwmat_movement(file_name, begin=0, step=1, convergence_check=True, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_pwmat_output(file_name, begin=0, step=1, convergence_check=True, **kwargs) → dpdata.system.LabeledSystem

Load a labeled PWmat trajectory.

Parameters:

file_namestr or os.PathLike

PWmat MOVEMENT or OUT.MLMD file.

beginint, default=0

Index of the first frame to load.

stepint, default=1

Load every step-th frame.

convergence_checkbool, default=True

Exclude frames marked as unconverged when enabled.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem

converted system