API reference

Release:

0.6.4

Wulfric is usually imported as

>>> import wulfric

Submodules

• wulfric.cell
• wulfric.crystal
• wulfric.kpoints
• wulfric.constants
• wulfric.io
• wulfric.geometry

Classes

Kpoints(rcell[, coordinates, names, labels, ...])	Interface for convenient manipulations with the high-symmetry k-points and k-path in reciprocal space.
PlotlyEngine([fig, _sphinx_gallery_fix, ...])	Plotting engine based on Plotly.
SyntacticSugar	Syntactic sugar for any dictionary.

Top level functions

compare_with_tolerance(x, condition, y[, ...])	Compares two numbers with given accuracy.
add_sugar(dictionary)	Takes any dictionary and add attribute-like access to the key-values.
remove_sugar(candy)	Takes any dictionary and remove attribute-like access to the key-values to it.
logo([info, line_length, flat, date_time, ...])	Generates logo of wulfric with some information about the package

Spglib interface

get_spglib_types(atoms)	Constructs spglib_types for the given atoms.
get_spglib_data(cell, atoms[, ...])	Interface to spglib.
validate_spglib_data(cell, atoms, spglib_data)	Validate that cell and atoms["positions"] match the ones on which spglib_data was created.

Exceptions

ConventionNotSupported(convention, ...)	Raised when the convention for the cell/crystall is not one of the supported ones.
FailedToDeduceAtomSpecies(name)	Raised when the automatic deduction of the atom species from its name fails.
NiggliReductionFailed(max_iterations)	Raised when niggli reduction reaches max_iterations.
PotentialBugError(error_summary)

Legacy code

Note

Legacy code is not used by wulfric internally. It is completely separated from the package. It will not be supported nor updated. In the future it may be removed.

lepage(cell[, angle_tolerance, ...])

Detect Bravais lattice type with the Le Page algorithm [Rd8f541f0b9a0-1].