.. _QuipGapXYZFormat:

mace/xyz format
===============

nequip/xyz format
=================

gpumd/xyz format
================

extxyz format
=============

quip/gap/xyz_file format
========================

quip/gap/xyz format
===================

Class: :class:`QuipGapXYZFormat <dpdata.plugins.xyz.QuipGapXYZFormat>`

Conversions
-----------

.. _QuipGapXYZFormat_from_labeled_system:

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

.. py:function:: dpdata.LabeledSystem(data, fmt: Literal['mace/xyz'] = None) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem(data, fmt: Literal['nequip/xyz'] = None) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem(data, fmt: Literal['gpumd/xyz'] = None) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem(data, fmt: Literal['extxyz'] = None) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem(data, fmt: Literal['quip/gap/xyz_file'] = None) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem(data, fmt: Literal['quip/gap/xyz'] = None) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem.from_mace_xyz(data) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem.from_nequip_xyz(data) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem.from_gpumd_xyz(data) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem.from_extxyz(data) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem.from_quip_gap_xyz_file(data) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem.from_quip_gap_xyz(data) -> dpdata.system.LabeledSystem
   :noindex:

   
Convert this format to :class:`LabeledSystem`.





:Returns:

    LabeledSystem
        converted system















.. _QuipGapXYZFormat_to_labeled_system:

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

.. py:function:: dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to_mace_xyz(file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to_nequip_xyz(file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to_gpumd_xyz(file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to_extxyz(file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to_quip_gap_xyz_file(file_name: 'FileType')
   :noindex:
.. py:function:: dpdata.LabeledSystem.to_quip_gap_xyz(file_name: 'FileType')
   :noindex:

   
Write LabeledSystem data to QUIP/GAP XYZ format file.


:Parameters:

    **file_name** : FileType
        output file name or file handler


















.. _QuipGapXYZFormat_from_multi_systems:

Convert from this format to MultiSystems
````````````````````````````````````````

.. py:function:: dpdata.MultiSystems.from_mace_xyz(file_name) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.from_nequip_xyz(file_name) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.from_gpumd_xyz(file_name) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.from_extxyz(file_name) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.from_quip_gap_xyz_file(file_name) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.from_quip_gap_xyz(file_name) -> dpdata.system.MultiSystems
   :noindex:

   
Convert this format to :class:`MultiSystems`.


:Parameters:

    **directory** : str
        directory of systems



:Returns:

    MultiSystems
        converted system















.. _QuipGapXYZFormat_to_multi_systems:

Convert from MultiSystems to this format
````````````````````````````````````````

.. py:function:: dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to_mace_xyz(directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to_nequip_xyz(directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to_gpumd_xyz(directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to_extxyz(directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to_quip_gap_xyz_file(directory) -> dpdata.system.MultiSystems
   :noindex:
.. py:function:: dpdata.MultiSystems.to_quip_gap_xyz(directory) -> dpdata.system.MultiSystems
   :noindex:

   
Return single filename for all systems in QUIP/GAP XYZ format.

For QUIP/GAP XYZ format, all systems are written to a single file.

:Parameters:

    **directory** : str
        output filename



:Returns:

    MultiSystems
        this system