[DFTB-Plus-User] About Python Interface with DFTB

[Zhu, Junmian]

Dear DFTB+ users,


I am trying to look for a Python interface with DFTB+ (or other versions of DFTB ). I have been using Atomic Simulation Environment (ASE), which interacts with DFTB by file IO and therefore is quite slow, which does not fit our purpose. Are there any other ways to directly interact with DFTB? For instance, are there a library like PySCF that can directly calculate the DFTB functional?


I am also thinking about writing a Python wrapper for DFTB+ (perhaps for its fortran library). Are there any developer's guides for DFTB that I may look and start?


Thank you very much,


Junmian Zhu
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