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New package: PseudopotentialGenerator v0.1.0 #117236
New package: PseudopotentialGenerator v0.1.0 #117236
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JuliaRegistrator
commented
Oct 14, 2024
- 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.
UUID: 62755698-03fb-4fba-b479-db9468a99e5f Repo: https://github.com/unkcpz/PseudopotentialGenerator.jl.git Tree: 150a6c18b5e82d8ab51b25f74bfb00f974dbd122 Registrator tree SHA: 17aec322677d9b81cdd6b9b9236b09a3f1374c6a
Hello, I am an automated registration bot. I help manage the registration process by checking your registration against a set of AutoMerge guidelines. If all these guidelines are met, this pull request will be merged automatically, completing your registration. It is strongly recommended to follow the guidelines, since otherwise the pull request needs to be manually reviewed and merged by a human. 1. New package registrationPlease make sure that you have read the package naming guidelines. 2. AutoMerge Guidelines are all met! ✅Your new package registration met all of the guidelines for auto-merging and is scheduled to be merged when the mandatory waiting period (3 days) has elapsed. 3. To pause or stop registrationIf you want to prevent this pull request from being auto-merged, simply leave a comment. If you want to post a comment without blocking auto-merging, you must include the text Tip: You can edit blocking comments to add |
I wonder whether it might be more descriptive to go from 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] |
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 I think the new name [noblock] |