pymatgen.io.exciting.inputs module

Classes for reading/manipulating/writing exciting input files.

class ExcitingInput(structure, title=None, lockxyz=None)

Bases: monty.json.MSONable

Object for representing the data stored in the structure part of the exciting input.

structure

Associated Structure.

title

Optional title string.

lockxyz

Lockxyz attribute for each site if available. A Nx3 array of booleans.

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.

bohr2ang = 0.5291692998219677

static from_file(filename)

Parameters

filename – Filename

Returns

ExcitingInput

static from_string(data)

Reads the exciting input from a string

property lockxyz

Selective dynamics site properties.

Type

return

write_etree(celltype, cartesian=False, bandstr=False, symprec=0.4, angle_tolerance=5, **kwargs)

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=0.4, angle_tolerance=5, **kwargs)

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=0.4, angle_tolerance=5, **kwargs)

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