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

static indent(elem, level=0)

Helper method to indent elements.

Parameters

• elem –

• level –

Returns

property lockxyz

Selective dynamics site properties.

Type

return

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

Parameters

• celltype –

• cartesian –

• bandstr –

• symprec –

• angle_tolerance –

Returns

write_file(celltype, filename, cartesian=False, bandstr=False, symprec=0.4, angle_tolerance=5)

Write to a file.

Parameters

• celltype –

• filename –

• cartesian –

• bandstr –

• symprec –

• angle_tolerance –

Returns

write_string(celltype, cartesian=False, bandstr=False, symprec=0.4, angle_tolerance=5)

Writes to a string.

Parameters

• celltype –

• cartesian –

• bandstr –

• symprec –

• angle_tolerance –

Returns