Using Software Engineering Design Principles as Tools for Freshman Students Learning

Cabezas, Ivan; Segovia, Rocío; Caratozzolo, Patricia; Webb, Eileen

doi:10.1109/fie44824.2020.9274177

Cited by 2 publications

(3 citation statements)

References 9 publications

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“…principles, which have been key principles in software engineering for an extended time and are still used to teach programming. 183 DRY is a reminder to avoid code duplication: a given functionality should only be programmed once and that implementation called everywhere it is needed, instead of repeating the same functionality in several places of the program. The latter approach is more verbose, making it less maintainable and more prone to bugs.…”

Section: Keys To Modular Designmentioning

confidence: 99%

“…There is a systematic reason for the origin of the specific personal need mentioned in the previous paragraph: the DRY [Don't Repeat Yourself] and KISS [Keep It Simple, Stupid!] principles, which have been key principles in software engineering for an extended time and are still used to teach programming 183 …”

Section: Overview Of Available Foss Program Packagesmentioning

confidence: 99%

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Free and open source software for computational chemistry education

Lehtola

Karttunen

2022

WIREs Comput Mol Sci

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After decades of waiting, computational chemistry for the masses is finally here. Our brief review on free and open source software (FOSS) packages points out the existence of software offering a wide range of functionality, all the way from approximate semiempirical calculations with tight-binding density functional theory to sophisticated ab initio wave function methods such as coupled-cluster theory, covering both molecular and solid-state systems. Combined with the remarkable increase in the computing power of personal devices, which now rivals that of the fastest supercomputers in the world in the 1990s, we demonstrate that a decentralized model for teaching computational chemistry is now possible thanks to FOSS packages, enabling students to perform reasonable modeling on their own computing devices in the bring your own device (BYOD) scheme. FOSS software can be made trivially simple to install and keep up to date, eliminating the need for departmental support, and also enables comprehensive teaching strategies, as various algorithms' actual implementations can be used in teaching. We exemplify what kinds of calculations are feasible with four FOSS electronic structure programs, assuming only extremely modest computational resources, to illustrate how FOSS packages enable decentralized approaches to computational chemistry education within the BYOD scheme. FOSS also has further benefits driving its adoption: the open access to the source code of FOSS packages democratizes the science of computational chemistry, and FOSS packages can be used without limitation also beyond education, in academic and industrial applications, for example.

show abstract

Section: Keys To Modular Designmentioning

confidence: 99%

Section: Overview Of Available Foss Program Packagesmentioning

confidence: 99%

Free and open source software for computational chemistry education

Lehtola

Karttunen

2022

WIREs Comput Mol Sci

View full text Add to dashboard Cite

show abstract

“…principles, which have been key principles in software engineering for an extended time and are still used to teach programming. 184 DRY is a reminder to avoid code duplication: a given functionality should only be programmed once and that implementation called everywhere it is needed, instead of repeating the same functionality in several places of the program. The latter approach would be more verbose, making it less maintainable and more prone to bugs.…”

Section: Keys To Modular Designmentioning

confidence: 99%

Free and Open Source Software for Computational Chemistry Education

Lehtola

Karttunen

2022

Preprint

View full text Add to dashboard Cite

Long in the making, computational chemistry for the masses [J. Chem. Educ. 1996, 73, 104] is finally here. Our brief review on free and open source software (FOSS) packages points out the existence of software offering a wide range of functionality, all the way from approximate semiempirical calculations with tight-binding density functional theory to sophisticated ab initio wave function methods such as coupled-cluster theory, covering both molecular and solid-state systems. Combined with the remarkable increase in the computing power of personal devices, which now rivals that of the fastest supercomputers in the world in the 1990s, we demonstrate that a decentralized model for teaching computational chemistry is now possible thanks to FOSS packages, enabling students to perform reasonable modeling on their own computing devices in the bring your own device (BYOD) scheme. FOSS software can be made trivially simple to install and keep up to date, eliminating the need for departmental support, and also enables comprehensive teaching strategies, as various algorithms' actual implementations can be used in teaching. We exemplify what kinds of calculations are feasible with four FOSS electronic structure programs, assuming only extremely modest computational resources, to illustrate how FOSS packages enable decentralized approaches to computational chemistry education within the BYOD scheme. FOSS also has further benefits driving its adoption: the open access to the source code of FOSS packages democratizes the science of computational chemistry, and FOSS packages can be used without limitation also beyond education, in academic and industrial applications, for example.

show abstract

Using Software Engineering Design Principles as Tools for Freshman Students Learning

Cited by 2 publications

References 9 publications

Free and open source software for computational chemistry education

Free and open source software for computational chemistry education

Free and Open Source Software for Computational Chemistry Education

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