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Second release, new features and bugfixes
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@sblisesivdin sblisesivdin released this 01 Oct 10:01
· 361 commits to main since this release
v21.10.0
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Learn about vigilant mode.

This is the second release for the gpaw-tools. Many new features were added and many bug fixes were done. 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.

Release notes:

  • 5 different examples are added to show simply different usage cases.
  • Initializing magnetic moment problem is solved.
  • Version argument is added.
  • GW parameters are also added to gg.py
  • Add some optical parameters to config files and gg.py.
  • Major change: gpawsolve.py and gg.py are now working as commands. Config files can be used as general input files, you can put ASE Atom object plus every parameter that gpawsolve.py accepts. If you want, you can provide a CIF file instead of using an atom object. You can run gpawsolve.py and gg.py from any folder.
  • Optical: Refractive index, extinction index, absorption, and reflectivity calculations.
  • gg.py is now opening ase gui when the user clicks the structure image.
  • New argument parsing scheme for better future usages.
  • Very basic PW-EXX mode with HSE06 and PBE06. (Only some ground-state calculations.)
  • Adding GW0 and G0W0-GW0 selector.
  • Adding GW approximation to gpawsolve.py (only bands).
  • Many other small corrections.
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