openmx/md format

openmx/md format#

Aliases#

openmx/md

Implementation: OPENMXFormat

Overview#

Output pair from OpenMX.

OpenMX (Open source package for Material eXplorer) is a nano-scale material simulation package based on DFT, norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.

Note that two output files, System.Name.dat and System.Name.md, are required.

Use the openmx/md alias and pass the shared System.Name prefix; dpdata appends .dat and .md automatically.

Quick examples#

The examples use the preferred alias openmx/md; any alias listed above is equivalent.

import dpdata

# Geometry-only data
system = dpdata.System("system_name_prefix", fmt="openmx/md")

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("system_name_prefix", fmt="openmx/md")

Conversions#

Convert from this format to System#

dpdata.System(file_name: 'str', fmt: Literal['openmx/md'] = None, **kwargs) → dpdata.system.System

dpdata.System.from_openmx_md(file_name: 'str', **kwargs) → dpdata.system.System

Read from OpenMX output.

Parameters:

file_namestr: file name, which is specified by a input file, i.e. System.Name.dat
**kwargsdict: other parameters

Returns:

System: converted system

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name: 'str', fmt: Literal['openmx/md'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_openmx_md(file_name: 'str', **kwargs) → dpdata.system.LabeledSystem