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Autumn release of 2023. Small fixes, new PDOS handling

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@sblisesivdin sblisesivdin released this 13 Oct 15:12
· 18 commits to main since this release
v23.10.0
2b679e6
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This is the third release of 2023. The most important change is the new PDOS handling. Old PDOS handling only produced PDOS for each atom. Now it creates a separate file that includes the total PDOSs. Unnecessary files like ciftoase.py, and benchmark folder, which we used in the first days, are removed. An important bug fix about Ground_kpts_density and Ground_gpts_density, which gives zero DOS, is fixed. The code is now working well with GPAW v.23.9.1.

Release Notes

  • Better -v (version info) message.
  • Implementing GPAW.fixed_density() method corrections for elastic, DOS, and band calculations.
  • No need for a general benchmark script.
  • Correcting log behavior
  • Better total and each atom's PDOS handling. They are written in separate files.
  • No need to use ciftoase.py anymore
  • Fixing Ground_kpts_density and Ground_gpts_density usage sourced DOS calculation error.
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