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.

structure[source]

Associated Structure.

title[source]

Optional title string.

lockxyz[source]

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[source]
static from_file(filename)[source]
Parameters

filename – Filename

Returns

ExcitingInput

static from_string(data)[source]

Reads the exciting input from a string

property lockxyz[source]

Selective dynamics site properties.

Type

return

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