pymatgen.io.exciting.inputs module¶
Classes for reading/manipulating/writing exciting input files.
-
class
ExcitingInput
(structure, title=None, lockxyz=None)[source]¶ Bases:
monty.json.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=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) –
or the primitive unit cell (("conventional"),) –
cartesian (bool) – Whether the atomic positions are provided in
or unit-cell coordinates. Default is False. (Cartesian) –
bandstr (bool) – Whether the bandstructure path along the
is included in the input file. Only supported if the (HighSymmKpath) –
is set to "primitive". Default is False. (celltype) –
symprec (float) – Tolerance for the symmetry finding. Default is 0.4.
angle_tolerance (float) – Angle tolerance for the symmetry finding.
is 5. (Default) –
**kwargs – Additional parameters for the input file.
- Returns
ET.Element containing the input XML structure
-
write_file
(celltype, filename, cartesian=False, bandstr=False, symprec=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) –
or the primitive unit cell (("conventional"),) –
filename (str) – Filename for exciting input.
cartesian (bool) – Whether the atomic positions are provided in
or unit-cell coordinates. Default is False. (Cartesian) –
bandstr (bool) – Whether the bandstructure path along the
is included in the input file. Only supported if the (HighSymmKpath) –
is set to "primitive". Default is False. (celltype) –
symprec (float) – Tolerance for the symmetry finding. Default is 0.4.
angle_tolerance (float) – Angle tolerance for the symmetry finding.
is 5. (Default) –
**kwargs – Additional parameters for the input file.
-
write_string
(celltype, cartesian=False, bandstr=False, symprec=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) –
or the primitive unit cell (("conventional"),) –
cartesian (bool) – Whether the atomic positions are provided in
or unit-cell coordinates. Default is False. (Cartesian) –
bandstr (bool) – Whether the bandstructure path along the
is included in the input file. Only supported if the (HighSymmKpath) –
is set to "primitive". Default is False. (celltype) –
symprec (float) – Tolerance for the symmetry finding. Default is 0.4.
angle_tolerance (float) – Angle tolerance for the symmetry finding.
is 5. (Default) –
**kwargs – Additional parameters for the input file.
- Returns
String