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@sblisesivdin sblisesivdin released this 14 Sep 10:51
· 416 commits to main since this release
v21.9.0
c473b92
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Learn about vigilant mode.

This is the very first and humble release for the gpaw-tools. There will be many feature requests and many issues, we know. We are kindly asking you to help us with your issues and pull requests. We have only one rule, try to keep it simple for broad-spectrum users.

Thank you for trying and helping to gpaw-tools to make it better.
S. B. Lisesivdin and B. Sarikavak-Lisesivdin

September 2021

  • Corrected quickoptimize.py behavior
  • Many code quality and folder structure improvements.
  • Comment additions to code.
  • Better README.md

August 2021

  • gg.py which is a GUI for gpaw-tools is added to project. It can do all gpawsolve.py's features in a graphical way!
  • gpawsolve.py can be run solely as a command now (This is needed for a GUI project).
  • All three scripts PW-Electronic.py, LCAO-Electronic.py and PW-Optical-SingleCoreOnly.py scripts become a single for-all-case script: gpawsolve.py.
  • PW-Electronic-changename.py script becomes PW-Electronic.py.
  • Spin-polarized results in PW-Electronic-changename.py script.
  • All-electron density calculations in PW-Electronic-changename.py.
  • CIF Export in PW-Electronic-changename.py script.
  • Better parallel computation.
  • Several XCs available for PW.
  • LCAO-Electronic.py script.
  • Strain minimization in PW only.
  • BFGS to LBFGS, Small many changes have been done.

July 2021

  • PW-Optical-SingleCoreOnly.py script for optical calculations.
  • PW-Electronic-changename.py script for electronic calculations.

March 2020

  • First scripts for personal usage.
Assets 2
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