.. _OPENMXFormat:

openmx/md format
================

Class: :class:`OPENMXFormat <dpdata.plugins.openmx.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
-----------

.. _OPENMXFormat_from_system:

Convert from this format to System
``````````````````````````````````

.. py:function:: dpdata.System(file_name: 'str', fmt: Literal['openmx/md'] = None) -> dpdata.system.System
   :noindex:
.. py:function:: dpdata.System.from_openmx_md(file_name: 'str') -> dpdata.system.System
   :noindex:

   
Read from OpenMX output.


:Parameters:

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



:Returns:

    System
        converted system















.. _OPENMXFormat_from_labeled_system:

Convert from this format to LabeledSystem
`````````````````````````````````````````

.. py:function:: dpdata.LabeledSystem(file_name: 'str', fmt: Literal['openmx/md'] = None) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem.from_openmx_md(file_name: 'str') -> dpdata.system.LabeledSystem
   :noindex:

   
Read from OpenMX output.


:Parameters:

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



:Returns:

    LabeledSystem
        converted system