openmx/md format#

Class: OPENMXFormat

Format for the OpenMX <https://www.openmx-square.org/>.

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 keyword argument to supply this format.

Conversions#

Convert from this format to System#

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

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

Read from OpenMX output.

Parameters:

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

Returns:

System: converted system

Convert from this format to LabeledSystem#

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

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