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band-unfolding / banduppy

Python version ofthe BandUP code
GNU General Public License v3.0
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Restructuring code #25

Closed bmondal94 closed 3 months ago

bmondal94 commented 4 months ago

Dear @stepan-tsirkin,

Thank you for the banduppy package. It's already exceptionally well-written. However, I took the liberty to restructure the code slightly to enhance readability. I've opened this PR to see if these changes would be beneficial. Here's a summary of the major modifications made in this PR compared to the previous implementation of the package:

  1. Improved documentation.
  2. Decoupled SC-kpts generation and band unfolding for enhanced flexibility. This separation is useful because VASP/QE may need to be rerun for large calculations.
    • SC-kpts generation: pre-processing routine.
    • Band structure retrieval: ab-initio software run.
    • Band unfolding: post-processing.
  3. Bug fix: Corrected folding errors caused by incorrect floating point precision in the % operation.
  4. Added new functionality.

Currently Missing:

  1. VASP tutorial with SOC.
  2. QE tutorial.

We're also actively working on integrating additional functionalities.

Best regards, Badal

stepan-tsirkin commented 4 months ago

Dear @bmondal94 ,

Thank you for a nice work! I will need some time to look through it.