Code Compatibility

Python Package 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

Note

If you run into any errors when using doped, please check the Troubleshooting & Support page, where any known issues with codes (such as numpy, scipy or spglib) are detailed.

Energy Calculator (DFT/ML) Compatibility

The vast majority of the code in doped is agnostic to the underlying energy calculator / electronic structure (i.e. DFT/ML) code used to calculate the raw energies of defect supercells. However, as demonstrated in the tutorials, direct I/O support is currently provided for the VASP DFT code, while structure files for essentially all DFT/ML codes can be easily generated using the to() method for pymatgen Structures or ase I/O methods, with the Structure objects used for crystal structures in doped.

Direct I/O capabilities for other codes is a goal (such as Quantum Espresso, CP2K and/or FHI-aims), accompanied by an update publication, so please get in touch with the developers if you would be interested in contributing to this effort! Input file generation and structure/energy parsing should be straightforward with the doped/pymatgen/ase APIs, while finite-size charge corrections would be the main challenge for parsing & computing.

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