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 design issues and the advantages of homogeneous interfaces.
Original language | English |
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Journal | Computing in Science & Engineering |
Volume | 4 |
Issue number | 3 |
Pages (from-to) | 56-66 |
ISSN | 1521-9615 |
DOIs | |
Publication status | Published - 2002 |