sqm/out format

sqm/out format#

Aliases#

sqm/out

Implementation: SQMOutFormat

Overview#

AmberTools SQM output from a semiempirical calculation.

AmberTools is a collection of complementary tools for AMBER simulations. SQM implements semiempirical quantum-mechanical methods.

The same file can be loaded as an unlabeled system, or as a labeled system when the output contains gradients that can be converted to forces.

Quick examples#

The examples use the preferred alias sqm/out; any alias listed above is equivalent.

import dpdata

# Geometry-only data
system = dpdata.System("input_file", fmt="sqm/out")

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

Conversions#

Convert from this format to System#

dpdata.System(fname, fmt: Literal['sqm/out'] = None, **kwargs) → dpdata.system.System

dpdata.System.from_sqm_out(fname, **kwargs) → dpdata.system.System

Read coordinates from an AmberTools sqm.out file.

Parameters:

fnamestr or os.PathLike: SQM output file.
**kwargsdict: Additional format arguments accepted for API compatibility.

Returns:

System: converted system

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(fname, fmt: Literal['sqm/out'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_sqm_out(fname, **kwargs) → dpdata.system.LabeledSystem

Read coordinates, energy, and forces from sqm.out.