API reference

Release:

0.5.4

The main interface to the package should be imported as

>>> import wulfric as wulf
>>> # or
>>> import wulfric

Sub-modules

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

Classes

Kpoints(rcell[, coordinates, names, labels, ...])

Interface for convenient manipulation with the high symmetry kpoints and K-path in reciprocal space.

Top-level functions

compare_numerically(x, condition, y[, eps, ...])	Compares two numbers with given accuracy.
add_sugar(dictionary)	Takes any dictionary and add attribute-like access to the key-values to it.
remove_sugar(candy)	Takes any dictionary and remove attribute-like access to the key-values to it.
print_2d_array(array[, fmt, highlight, ...])	Decorates 1D and 2D arrays.
logo([info, line_length, flat, date_time, ...])	Generates logo of wulfric with some information about the package

Exceptions

StandardizationTypeMismatch(...[, step])	Raised if standardization functions is called on the cell that does not match the expected lattice type.
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.