Code Compatibility
========================

:code:`ShakeNBreak` is built to natively function using :code:`pymatgen` :code:`Defect` objects
(`docs available here <https://materialsproject.github.io/pymatgen-analysis-defects/>`_) and be compatible with the
most recent version of :code:`pymatgen`. If you are receiving :code:`pymatgen`-related errors when using
:code:`ShakeNBreak`, you may need to update :code:`pymatgen` and/or :code:`ShakeNBreak`, which can be done with:

.. code:: bash

   pip install --upgrade pymatgen shakenbreak


:code:`ShakeNBreak` can take :code:`pymatgen` :code:`DefectEntry` objects as input (to then generate the trial distorted
structures), **but also** can take in :code:`pymatgen` :code:`Structure` objects, :code:`doped` defect dictionaries or
structure files (e.g. :code:`POSCAR`\s for :code:`VASP`) as inputs. As such, it should be compatible with any defect code
(such as `doped <https://doped.readthedocs.io>`_, `pydefect <https://github.com/kumagai-group/pydefect>`_,
`PyCDT <https://github.com/mbkumar/pycdt>`_, `PyLada <https://github.com/pylada/pylada-defects>`_,
`DASP <https://hzwtech.com/files/software/dasp/EN/1.html>`_, `Spinney <https://gitlab.com/Marrigoni/spinney/-/tree/master>`_,
`DefAP <https://github.com/DefAP/defap>`_, `PyDEF <https://github.com/PyDEF2/PyDEF-2.0>`_...) that generates these files.

The vast majority of the code in :code:`ShakeNBreak` is agnostic to the underlying energy calculator / electronic
structure (i.e. DFT/ML) code used to calculate the raw energies of defect supercells. 
Direct input file generation is supported for ``VASP``, ``Quantum Espresso``, ``CP2K``, ``FHI-aims`` and ``CASTEP``, 
while structure files for essentially all DFT/ML codes can be easily generated using the
:meth:`~pymatgen.core.structure.IStructure.to()` method for ``pymatgen`` 
|Structure|\s or `ase I/O methods <https://wiki.fysik.dtu.dk/ase/ase/io/io.html#ase.io.write>`__, with the
|Structure| objects used in :code:`ShakeNBreak`.
Direct output parsing (e.g. via ``snb-parse``) is currently supported for ``VASP``, while updates to support
other codes may be added in the future.

Please let us know if you have any issues with compatibility, or if you would like to see any additional features added
to :code:`ShakeNBreak` to make it more compatible with your code.