dftbplus/skpar
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SKPAR is a software tool intended to automate the optimisation of parameters for the Density Functional Tight Binding (DFTB) theory as implemented in dftb+ (BCCMS Bremen), lodestar (The University of Hong Kong) and other computer codes. SKPAR was formerly SKOPT. Documentation: http://skpar.readthedocs.io SKPAR is under MIT licence.