skpar

Optimisation of Slater-Koster files (.skf) for density functional-based tight binding (DFTB)

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Project description

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.

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0.2.4

Sep 15, 2017

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