Hi all, I’ve worked on a package that automates a lot of tedious work one has to do when working with Density Functional Theory packages/simulations. It’s pretty fully featured, although ofcourse a lot extra could be added. At this point, it was developed as I was using it, so additions should and …

This is certainly within the scope of Julia and at some point in the future someone will probably find this package to be useful. So if you are willing to provide documentation, I think it would be a good addition to the ecosystem.

Yes please! Parsers/plotters/utilities are usually a pain, so anybody writing one ought to put it in the public domain and have a statue erected for their service. These things are useful as bits of code to steal in other projects, so a disordered collection of routines with example usage is better …

Okay cool, so I completely forgot to actually link the current package. It’s at DFControl.jl . I will start work on decent documentation and examples. [image] antoine-levitt: Out of curiosity, there are several tools for managing workflows in DFT (mainly python), why did you write one? Well i…

I have added a README with basic getting started and installation. I also added 3 examples that should get you up and running! I also added all current documentation , but this will get improved upon later. Please let me know what you think, I will try to get the package registered, after which I’l…

PS: I didn’t mean to imply what you are doing is already available - I actually doubt it, but it could be nice to either use what we already have or at least coordinate.

Oh yes, I’ll have a look at it! The way Structures work was a pretty late addition, I forgot to have a look around for package that handle that. I also wanted to be as independent of Python as possible, it adds a lot of startup time it seems.

Also - ASE.jl came out of some refactoring, and still needs some cleanup. Specifically, you need JuLIP branch jatoms to get it to run. Any problems, Please file issues and I’ll respond ASAP.

True about startup times, this is one of the reasons for the refactoring I mentioned, but when it comes with a unified and well maintained interface to ALL major dft codes . . .

Euhm yes, I actually didn’t know about ASE until pretty far into this :sweat_smile:

Interest for DFT simulations job control package?

Specific Domains Modelling & Simulations

cortner March 10, 2018, 7:00am 6

Please have a look at Libatoms/ASE.jl - it allows you to call any model available within ASE from Julia.

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Interest for DFT simulations job control package?

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