qe/pw/scf format

qe/pw/scf format#

Aliases#

qe/pw/scf

Implementation: QECPPWSCFFormat

Overview#

Quantum ESPRESSO PWscf self-consistent-field output.

Quantum ESPRESSO is an integrated suite of open-source codes for DFT calculations.

The reader extracts the final cell, coordinates, total energy, forces, and optional stress/virial from a pw.x text output.

Quick examples#

The examples use the preferred alias qe/pw/scf; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="qe/pw/scf")

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name, fmt: Literal['qe/pw/scf'] = None, **kwargs) → dpdata.system.LabeledSystem
dpdata.LabeledSystem.from_qe_pw_scf(file_name, **kwargs) → dpdata.system.LabeledSystem

Load a labeled Quantum ESPRESSO PWscf calculation.

Parameters:
file_namestr or list[str]

Quantum ESPRESSO pw.x output file. The matching input file is inferred by replacing out with in in the base name; pass [input_file, output_file] to give both paths explicitly.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:
LabeledSystem

converted system