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ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations

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Abstract

The processing of the input and output files of quantum chemical calculations often necessitates a spreadsheet as a key component of the workflow. Spreadsheet packages with a built-in programming language editor can automate the steps involved and thus provide a direct link between processing files and the spreadsheet. This helps to reduce user-interventions as well as the need to switch between different programs to carry out each step. The ExcelAutomat tool is the implementation of this method in Microsoft Excel (MS Excel) using the default Visual Basic for Application (VBA) programming language. The code in ExcelAutomat was adapted to work with the platform-independent open-source LibreOffice Calc, which also supports VBA. ExcelAutomat provides an interface through the spreadsheet to automate repetitive tasks such as merging input files, splitting, parsing and compiling data from output files, and generation of unique filenames. Selected extracted parameters can be retrieved as variables which can be included in custom codes for a tailored approach. ExcelAutomat works with Gaussian files and is adapted for use with other computational packages including the non-commercial GAMESS. ExcelAutomat is available as a downloadable MS Excel workbook or as a LibreOffice workbook.

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Acknowledgements

The authors acknowledge facilities from the University of Mauritius and the University of Technology, Mauritius. This work was supported by funding provided by the Mauritius Tertiary Education Commission (TEC). JZAL acknowledges Jamil Laloo for initial suggestion on the use of VBA. The authors also acknowledge the editor and the anonymous reviewers for their useful comments to improve the manuscript.

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Authors and Affiliations

  1. Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Mauritius

    Jalal Z. A. Laloo, Lydia Rhyman & Ponnadurai Ramasami

  2. Department of Industrial Systems Engineering, School of Innovative Technologies and Engineering, University of Technology, Mauritius, La Tour Koenig, Pointe-aux-Sables, Port Louis, 11129, Mauritius

    Nassirah Laloo

  3. Department of Applied Chemistry, University of Johannesburg, Doornfontein Campus, Johannesburg, 2028, South Africa

    Lydia Rhyman & Ponnadurai Ramasami

  4. Department of Chemistry, University of Johannesburg, Auckland Park, PO Box 524, Johannesburg, 2006, South Africa

    Lydia Rhyman

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  1. Jalal Z. A. Laloo
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Correspondence to Ponnadurai Ramasami.

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Laloo, J.Z.A., Laloo, N., Rhyman, L. et al. ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations. J Comput Aided Mol Des 31, 667–673 (2017). https://doi.org/10.1007/s10822-017-0031-8

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  • DOI: https://doi.org/10.1007/s10822-017-0031-8

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