sqm/out format

Contents

sqm/out format#

Class: SQMOutFormat

Conversions#

Convert from this format to System#

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

dpdata.System.from_sqm_out(fname) → dpdata.system.System

Read from ambertools sqm.out.

Returns:

System: converted system

Convert from this format to LabeledSystem#

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

dpdata.LabeledSystem.from_sqm_out(fname) → dpdata.system.LabeledSystem

Read from ambertools sqm.out.

Returns:

LabeledSystem: converted system