New package: PseudopotentialGenerator v0.1.0

[JuliaRegistrator]

• Registering package: PseudopotentialGenerator
• Repository: https://github.com/unkcpz/PseudopotentialGenerator.jl
• Created by: @unkcpz
• Version: v0.1.0
• Commit: ba2c8b9632831b333f942af85298a1e5c33effdd
• Reviewed by: @unkcpz
• Reference: register unkcpz/PseudopotentialGenerator.jl#17 (comment)
• Description: Pseudopotential Generator for plane-wave DFT.

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[goerz]

I wonder whether it might be more descriptive to go from PGEN to something like PlaneWaveDFT, or PlaneWaveDFT. From the very limited documentation it would appear the package is centered around functions like solve_radial_eigenproblem, which seems like it might go beyond the generation of pseudopotential.

Besides, generating pseudopotentials is probably something that also happens in other contexts beside DFT, making the package name potentially too general.

It would probably help to add a more extensive documentation besides just the example scripts. I would also mention that scripts like those examples, using globabl variables, is not a good idea for perfomance. You want to make sure that all your code is in functions, so that Julia can properly compile them.

[noblock]

[unkcpz]

Hi @goerz, thanks for checking and for the constructive suggestion.

Solving DFT in atomic system is the first step of pseudopotential generating. The package include the solver in radial coordinator, the solver is also used for pseudize the real all-electrons potential and measurement of its quality.

This is the tool for generating the pseudopotential which will be used in the planewave DFT code such as DFTK.jl.

I think the new name PseudopotentialGenerator.jl is descriptive? I also extent the usage section in readme with codes and explanation from scripts. The slides of my presentation is also attached in the "Basic theory and package construction" section for more information. Please have a look https://github.com/unkcpz/PseudopotentialGenerator.jl

[noblock]