An object-oriented scripting interface to a legacy electronic structure code

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Abstract

The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level, flexible handle on the code without rewriting the underlying number-crunching code. The authors also discuss the design issues and advantages of homogeneous interfaces.

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Bahn et al. (Tue,) studied this question.

synapsesocial.com/papers/696f159250a360e9ca1198f7 https://doi.org/https://doi.org/10.1109/5992.998641