Code Compatibility

doped is built to natively function using (and being compatible with) the most recent version of pymatgen. If you are receiving pymatgen-related errors when using doped, you may need to update pymatgen and/or doped, which can be done with:

pip install --upgrade pymatgen doped

In particular, there were some major breaking changes in the underlying pymatgen defect functions in July 2022, such that major refactoring was undertaken to make the code compatible with pymatgen > 2022.7.25 (and by consequence is no longer compatible with older versions of pymatgen < 2022.7.25).


If you run into this numpy-related error, please see the Troubleshooting section on the docs tips page:

ValueError: numpy.ndarray size changed, may indicate binary incompatibility. Expected 88 from C header, got 80 from PyObject

Please let us know if you have any issues with compatibility!