juliamolsim / libxc.jl Goto Github PK

Add full docstrings and a Documenter documentation page for the project.

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Hi @unkcpz , thank you very much for your contribution to PWDFT.jl.

Do you have any plan for providing binary of Libxc for Windows?

@unkcpz thanks for starting this project. I've been meaning to code up a nice Julia wrapper around Libxc for quite some time myself as well, but haven't really managed to get properly started. Since I am currently working on a Julia-based density-functional theory code, DFTK.jl, I would enjoy to have some high-level sugar around the ugly ccalls as well to hide the details from our user code.

I already made an attempt at this before, but never managed to turn this into a proper package. Today I picked up my pieces and integrated my efforts into your code. Feel free to take a look at my branch: mfherbst/Libxc.jl.

I am not sure what direction you plan to go with this project, but if you intend to add a more high-level interface in the direction I have sketched in my code, I am very happy to convert this into a proper PR and add a few tests. Of course if you have any comments or suggestions with respect to my code, please let me know.

In DFTK, I would like to use the most current version of the library (with the symbolic names). Any reason to not make a release v0.1.3?

@unkcpz I'm happy to pull the trigger on the tagbot, but I wanted to leave that part up to you as the owner 😄.

The XC functional can be designated as following, using julia symbol.

Libxc.xc_func_init(ptr, :GGA_X_PBE, 1)

Adding a new function for xc_func_init()