ShakeNBreak is built to natively function using
(docs available here) and be compatible with the
most recent version of
pymatgen. If you are receiving
pymatgen-related errors when using
ShakeNBreak, you may need to update
ShakeNBreak, which can be done with:
pip install --upgrade pymatgen shakenbreak
ShakeNBreak can take
DefectEntry objects as input (to then generate the trial distorted
structures), but also can take in
doped defect dictionaries or
structure files (e.g.
VASP) as inputs. As such, it should be compatible with any defect code
(such as doped, pydefect,
DefAP, PyDEF…) that generates these files.
Please let us know if you have any issues with compatibility, or if you would like to see any additional features added
ShakeNBreak to make it more compatible with your code.