Should there be a chemistry domain/organization? I think this would have very few users… But, there are a few packages of this nature (maybe 5-6 now?). I am a chemist by training so this interests me, but I don’t know it would have a lot of lift or if that really matters or not.

Thanks @anon92994695 , I am neither a Physicist nor a Chemist so PRs (now merged) from the domain experts are more than welcome!

Your list was really good how it originally was! Now it suits me but hopefully someone else will chime in so it suits everyone else :). Thank you svaksha for getting the groundwork laid for us :slight_smile:

JuLIP.jl provides all sort of infrastructure for molecular simulation, similar in a way to ASE but nowhere near as complete and polished. It is not (yet) intended for production use, but rather for prototyping and to provide an interface to ASE. Providing mechanisms to describe different lattice str…

Great work. For me a few of the categories belong merged. For example Molecular Modelling and Quantum Chemistry I would merge under a category “Simulation Methods” and also include “Computational Tools” as a subcategory. This is also apparent from the fact, that there are duplicate entries at the mo…

mfh do as you wish :). I’m not seasoned in the quantum end of things, and gosh I just rushed through adding what I could find. Team effort here will make this a really awesome list and from that list we can look at statistics/concepts and map out what we should be doing or if anything else ought to …

Please file a PR. FWIW, I file packages under various catagory top-levels and rely on the wikipedia CATs for help with topics that I am not trained in. WP isnt perfect but they are a nice resource to turn to when the first point of info is missing - read, package authors description of what the…

Here it is: https://github.com/svaksha/Julia.jl/pull/180 . Happy to discuss all the details. I mainly condensed a few categories and added a few packages of my own. I’m mostly in the physical chemistry / quantum chemistry field, so there I did most restructuring … the other things I’m not an expert i…

For everyone interested, there is a category named Quantum . It’s out there for quantum physics, chemistry, informatics, biology(?).

Hello dear all, I have taught organic chemistry and physical organic chemistry during my career. My research activities focused on emission spectroscopy of species such as C2*, OH*, Na-Ar*, etc. That is to say, transitions of an electronically excited state, which simultaneously involves vibration…

Sounds entirely possible :). If I had enough time I could likely make good ground on the first. Audio signals aren’t my forte, but I’ve done enough CV to probably make the first happen :slight_smile:

Should there be a Chemistry Domain/Organization?

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Eben60 December 2, 2020, 7:18pm 22

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Should there be a Chemistry Domain/Organization?

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