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Eat, sleep, code, repeat: tips for early-career researchers in computational science

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Abstract

This article is intended as a guide for new graduate students entering the field of computational science. With the increasing influx of students with diverse backgrounds joining the ever-popular field, the aim of this short guide is to help students navigate through the various computational techniques that they are likely to encounter during their studies. Here, we cover a broad spectrum of techniques, including Bash scripting, scientific programming, and machine learning, among other fields. This paper is structured into nine sections, each introducing a different computational method. To enhance readability, we have adopted a casual and instructive tone throughout and included relevant code snippets. Please note that due to the introductory nature of this article, it is not intended to be exhaustive; instead, we direct readers to a list of references to expand their knowledge of the techniques discussed within the paper. Finally, readers should note this article serves as an extension to our student-led seminar series, with additional resources and videos available at https://computationaltoolkit.github.io/ for reference.

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Notes

  1. Conda is a widely used package-management environment that allows users to install specific software packages and dependencies. It facilitates the replication of software environments by creating isolated and self-contained spaces, preventing conflicts between distinct projects.

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Acknowledgements

I.I., D.M., J.M.T., Z.F., C.M., and C.D.W. acknowledge funding from the Engineering and Physical Sciences Research Council (EPSRC) Centre for Doctoral Training in Modelling of Heterogeneous Systems [EP/S022848/1]. S.C. acknowledges funding from the EPSRC Centre for Doctoral Training in Diamond Science and Technology [EP/L015315/1] and the Research Development Fund of the University of Warwick. C.P. acknowledges funding from the EPSRC Mathematics for Real-World Systems Centre for Doctoral Training [EP/S022244/1]. In addition, we would like to acknowledge the valuable contributions of several other colleagues for their early efforts and input in the computational toolkit seminar series, on which this paper is based, and they are Peter Lewin-Jones, Kyle Fogarty, Lakshmi Shenoy, Matthew Harrison, and Charlotte Rogerson. Finally, we would like to thank both Professors James Kermode and Julie Staunton (University of Warwick) for their time in reading our drafts and offering valuable advice and comments on our manuscript.

Funding

This study was funded by Engineering and Physical Sciences Research Council (EPSRC) [EP/S022848/1].

Author information

Author notes

  1. Shayantan Chaudhuri

    Present address: School of Chemistry, University of Nottingham, NG7 2RD, Nottingham, UK

Authors and Affiliations

  1. EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems, University of Warwick, CV4 7AL, Coventry, UK

    Idil Ismail, Dylan Morgan, Christopher D. Woodgate, Ziad Fakhoury, James M. Targett & Carlo Maino

  2. Department of Chemistry, University of Warwick, CV4 7AL, Coventry, UK

    Idil Ismail, Shayantan Chaudhuri, Dylan Morgan & Ziad Fakhoury

  3. EPSRC Centre for Doctoral Training in Diamond Science and Technology, University of Warwick, CV4 7AL, Coventry, UK

    Shayantan Chaudhuri

  4. Department of Physics, University of Warwick, CV4 7AL, Coventry, UK

    Idil Ismail, Dylan Morgan, Christopher D. Woodgate, Ziad Fakhoury, James M. Targett & Carlo Maino

  5. EPSRC Centre for Doctoral Training in Mathematics for Real-World Systems, University of Warwick, CV4 7AL, Coventry, UK

    Charlie Pilgrim

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Ismail, I., Chaudhuri, S., Morgan, D. et al. Eat, sleep, code, repeat: tips for early-career researchers in computational science. Eur. Phys. J. Plus 138, 1094 (2023). https://doi.org/10.1140/epjp/s13360-023-04732-5

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