Lecture

Interactive Computational Chemistry Exercises

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Description

This lecture introduces single-source interactive computational chemistry exercises powered by Github Actions and JupyterBook. The instructors, PhD students at EPFL, aimed to create a comprehensive resource with various viewing modalities and no installation required. They transitioned from Latex files to an open-source platform using Python-compatible packages. The lecture covers the development process, components used, and future interactive feedback plans. Students can access both teacher and student versions on Github, enabling easy updates and interactive exercises. The lecture also addresses the challenges faced and the positive aspects of the new system.

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Related concepts (32)

Open source

Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized software development model that encourages open collaboration. A main principle of open-source software development is peer production, with products such as source code, blueprints, and documentation freely available to the public.

Computational chemistry

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.

Open-source hardware

Open-source hardware (OSH) consists of physical artifacts of technology designed and offered by the open-design movement. Both free and open-source software (FOSS) and open-source hardware are created by this open-source culture movement and apply a like concept to a variety of components. It is sometimes, thus, referred to as FOSH (free and open-source hardware). The term usually means that information about the hardware is easily discerned so that others can make it – coupling it closely to the maker movement.

Computational physics

Computational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline (or offshoot) of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics - an area of study which supplements both theory and experiment.

Computational science

Computational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes Algorithms (numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve sciences (e.

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