What question did this study set out to answer?

To develop a flexible, high-level object-oriented scripting interface for legacy density functional theory software without modifying its core computational algorithms.

January 1, 2002Computing in Science & Engineering

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

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To develop a flexible, high-level object-oriented scripting interface for legacy density functional theory software without modifying its core computational algorithms.
Designed and implemented an object-oriented scripting layer over an established, mature electronic structure simulation code.
Preserved the underlying high-performance numerical routines while standardizing access through a homogeneous programmatic interface.
Enabled high-level user control and modular scripting capabilities without altering foundational computational routines.
Established software design criteria and outlined usability advantages provided by homogeneous interfaces in scientific legacy codes.

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Implication

Software development demonstrates an object-oriented scripting interface for legacy electronic structure code, highlighting improved flexibility without rewriting core numerical routines.

Cite This Study

Bahn et al. (2002) studied this question.

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

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Implication

Software development demonstrates an object-oriented scripting interface for legacy electronic structure code, highlighting improved flexibility without rewriting core numerical routines.

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

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Discussion

Implication

Cite This Study

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

Key Points

Discussion

Implication

Cite This Study

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