pymatgen.io.exciting.inputs module
Classes for reading/manipulating/writing exciting input files.
- class ExcitingInput(structure: Structure, title=None, lockxyz=None)[source]
Bases:
MSONable
Object for representing the data stored in the structure part of the exciting input.
- Parameters:
structure (Structure) – Structure object.
title (str) – Optional title for exciting input. Defaults to unit cell formula of structure. Defaults to None.
lockxyz (Nx3 array) – bool values for selective dynamics, where N is number of sites. Defaults to None.
- write_etree(celltype, cartesian=False, bandstr=False, symprec: float = 0.4, angle_tolerance=5, **kwargs)[source]
Writes the exciting input parameters to an xml object.
- Parameters:
celltype (str) – Choice of unit cell. Can be either the unit cell
self.structure (from) –
("conventional") ("primitive") –
cell (or the primitive unit) –
cartesian (bool) – Whether the atomic positions are provided in
False. (celltype is set to "primitive". Default is) –
bandstr (bool) – Whether the bandstructure path along the
the (HighSymmKpath is included in the input file. Only supported if) –
False. –
symprec (float) – Tolerance for the symmetry finding. Default is 0.4.
angle_tolerance (float) – Angle tolerance for the symmetry finding.
5. (Default is) –
**kwargs – Additional parameters for the input file.
- Returns:
ET.Element containing the input XML structure
- write_file(celltype, filename, cartesian=False, bandstr=False, symprec: float = 0.4, angle_tolerance=5, **kwargs)[source]
Writes exciting input file.
- Parameters:
celltype (str) – Choice of unit cell. Can be either the unit cell
self.structure (from) –
("conventional") ("primitive") –
cell (or the primitive unit) –
filename (str) – Filename for exciting input.
cartesian (bool) – Whether the atomic positions are provided in
False. (celltype is set to "primitive". Default is) –
bandstr (bool) – Whether the bandstructure path along the
the (HighSymmKpath is included in the input file. Only supported if) –
False. –
symprec (float) – Tolerance for the symmetry finding. Default is 0.4.
angle_tolerance (float) – Angle tolerance for the symmetry finding.
5. (Default is) –
**kwargs – Additional parameters for the input file.
- write_string(celltype, cartesian=False, bandstr=False, symprec: float = 0.4, angle_tolerance=5, **kwargs)[source]
Writes exciting input.xml as a string.
- Parameters:
celltype (str) – Choice of unit cell. Can be either the unit cell
self.structure (from) –
("conventional") ("primitive") –
cell (or the primitive unit) –
cartesian (bool) – Whether the atomic positions are provided in
False. (celltype is set to "primitive". Default is) –
bandstr (bool) – Whether the bandstructure path along the
the (HighSymmKpath is included in the input file. Only supported if) –
False. –
symprec (float) – Tolerance for the symmetry finding. Default is 0.4.
angle_tolerance (float) – Angle tolerance for the symmetry finding.
5. (Default is) –
**kwargs – Additional parameters for the input file.
- Returns:
String