.. _api_crystal:

***************
wulfric.crystal
***************

.. currentmodule:: wulfric.crystal


Atom's modification
===================

.. autosummary::
    :toctree: generated/

    ensure_000
    shift_atoms
    cure_negative


Atom's properties
=================

.. autosummary::
    :toctree: generated/

    get_atom_species
    get_atoms_species
    get_unique_names


Crystal's properties
====================

.. autosummary::
    :toctree: generated/

    get_vector
    get_distance


Validation of the data
======================

.. autosummary::
    :toctree: generated/

    validate_atoms


Choice of the cell
==================

.. autosummary::
    :toctree: generated/

    get_conventional
    get_primitive


HPKOT [1]_ convention
=====================

.. autosummary::
    :toctree: generated/

    hpkot_get_example
    hpkot_get_extended_bl_symbol

SC convention [2]_
==================

.. autosummary::
    :toctree: generated/

    sc_get_variation



References
==========
.. [1] Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F. and Tanaka, I., 2017.
        Band structure diagram paths based on crystallography.
        Computational Materials Science, 128, pp.140-184.
.. [2] Setyawan, W. and Curtarolo, S., 2010.
        High-throughput electronic band structure calculations: Challenges and tools.
        Computational materials science, 49(2), pp. 299-312.