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Fourth release with important changes and bugfixes
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@sblisesivdin sblisesivdin released this 02 Dec 19:01
· 287 commits to main since this release
v21.12.0
5ab5566
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Learn about vigilant mode.

This is the fourth release of gpaw-tools. Many new features were added and many bug fixes were done. Because we changed some terms we used and changed some arguments that gpawsolve.py used, this release is not backward compatible. Please update your all machines that have previous versions. We are also 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.

By the way, we have a new website where you can find better installation and usage notes. We are actively updating the site.

Thank you for trying and helping to `gpaw-tools to make it better.

Release notes

  • EXX mode is renamed as PW-EXX.
  • Default values of variables are changed.
  • Previous -i (input) argument is changed as -g (geometry). It is more logical because it is used for geometry.
  • Previous -c (config) argument is changed as -i (input). It is more general, convenient, and understandable.
  • gg.py can now work with just enough variables. Previously, it must see all variables.
  • kpts_density is added.
  • Units used in a cube file are changed for Bader analysis.
  • There is no general config file anymore.
  • Small bug fixes.
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