pwmat/atom.config format

pwmat/atom.config format#

Aliases#

atom.config, final.config, pwmat/atom.config, pwmat/final.config

Implementation: PwmatAtomconfigFormat

Overview#

PWmat atom.config or final.config structure file.

PWmat is a plane-wave DFT software using GPU acceleration.

The format stores a cell and one atomic configuration. Reading normalizes the cell to dpdata’s lower-triangular convention.

Quick examples#

The examples use the preferred alias pwmat/atom.config; any alias listed above is equivalent.

import dpdata

# Geometry-only data
system = dpdata.System("input_file", fmt="pwmat/atom.config")

# Write geometry-only data
system.to("pwmat/atom.config", "output_path")

Conversions#

Convert from this format to System#

dpdata.System(file_name: 'FileType', fmt: Literal['atom.config'] = None, **kwargs) → dpdata.system.System
dpdata.System(file_name: 'FileType', fmt: Literal['final.config'] = None, **kwargs) → dpdata.system.System
dpdata.System(file_name: 'FileType', fmt: Literal['pwmat/atom.config'] = None, **kwargs) → dpdata.system.System
dpdata.System(file_name: 'FileType', fmt: Literal['pwmat/final.config'] = None, **kwargs) → dpdata.system.System
dpdata.System.from_atomconfig(file_name: 'FileType', **kwargs) → dpdata.system.System
dpdata.System.from_finalconfig(file_name: 'FileType', **kwargs) → dpdata.system.System
dpdata.System.from_pwmat_atomconfig(file_name: 'FileType', **kwargs) → dpdata.system.System
dpdata.System.from_pwmat_finalconfig(file_name: 'FileType', **kwargs) → dpdata.system.System

Load one PWmat configuration.

Parameters:
file_namestr or os.PathLike or file-like object

atom.config or final.config input.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:
System

converted system

Convert from System to this format#

dpdata.System.to(fmt: Literal['atom.config'], file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.System.to(fmt: Literal['final.config'], file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.System.to(fmt: Literal['pwmat/atom.config'], file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.System.to(fmt: Literal['pwmat/final.config'], file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.System.to_atomconfig(file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.System.to_finalconfig(file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.System.to_pwmat_atomconfig(file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.System.to_pwmat_finalconfig(file_name: 'FileType', frame_idx=0, *args, **kwargs)

Dump the system in pwmat atom.config format.

Parameters:
file_namestr

The output file name

frame_idxint

The index of the frame to dump

**kwargsdict

other parameters

Convert from LabeledSystem to this format#

dpdata.LabeledSystem.to(fmt: Literal['atom.config'], file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.LabeledSystem.to(fmt: Literal['final.config'], file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.LabeledSystem.to(fmt: Literal['pwmat/atom.config'], file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.LabeledSystem.to(fmt: Literal['pwmat/final.config'], file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.LabeledSystem.to_atomconfig(file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.LabeledSystem.to_finalconfig(file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.LabeledSystem.to_pwmat_atomconfig(file_name: 'FileType', frame_idx=0, *args, **kwargs)
dpdata.LabeledSystem.to_pwmat_finalconfig(file_name: 'FileType', frame_idx=0, *args, **kwargs)

Dump the system in pwmat atom.config format.

Parameters:
file_namestr

The output file name

frame_idxint

The index of the frame to dump

**kwargsdict

other parameters