Should there be a Chemistry Domain/Organization?

mfh · March 25, 2020, 7:54am

I would fully agree with that. Julia is definitely underrepresented in chemistry as of now. As you mention there are a few packages out there, see for example this list:

github.com

svaksha/Julia.jl/blob/master/Chemistry.md

# Chemistry.md

+ [§1. Chemical File Formats and Input Output](#1-chemical-file-formats-and-input-output)
+ [§2. Biochemistry](#2-Biochemistry)
+ [§3. Chemoinformatics](#3-Chemoinformatics)
+ [§4. Chemometrics](#4-chemometrics)
+ [§5. General Resources](#5-general-resources)
+ [§6. Physical Chemistry](#6-Physical-Chemistry)
  + [§6.1. Reaction Kinetics](#6-1-Reaction-Kinetics)
  + [§6.2. Thermochemistry](#6-2-thermochemistry)
+ [§7. Simulation Methods](#7-simulation-methods)
  + [§7.1. Solid State Chemistry and Materials Science](#7-1-solid-state-chemistry-and-materials-science)
+ [§8. Uncategorized](#8-uncategorized) 

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# §1. Chemical File Formats and Input Output <span id="1-chemical-file-formats-and-input-output"><span>

+ [Chemfiles.jl](https://github.com/chemfiles/Chemfiles.jl) :: A Julia binding for the [Chemfiles](https://github.com/chemfiles/chemfiles) library for reading and writing chemistry related files.

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Personally, as one of the core developers of https://dftk.org and member of the JuliaMolSim organisation, I appreciate any motion towards in the direction of establishing Julia! Thanks for hitting this off @anon92994695!

Regarding the question of scope, I’d include quantum-chemical simulation methods (molecular electronic structure theory, quantum dynamics, etc.), but also methods in materials science (e.g. plane-wave DFT, tight-binding, atomistic models, …).