cclib: A library for package-independent computational chemistry algorithms
| Autor: | Karol M. Langner, Adam L. Tenderholt, Noel M. O'Boyle |
|---|---|
| Rok vydání: | 2008 |
| Předmět: |
education.field_of_study
Parsing Databases Factual Computer science Population General Chemistry Python (programming language) computer.software_genre Computational science Computational Mathematics Models Chemical Computational chemistry Proof of concept Computer Simulation education computer Algorithm Algorithms Software Information Systems computer.programming_language |
| Zdroj: | Journal of Computational Chemistry. 29:839-845 |
| ISSN: | 1096-987X 0192-8651 |
| DOI: | 10.1002/jcc.20823 |
| Popis: | There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008 |
| Databáze: | OpenAIRE |
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