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kgrid version 1.0
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@ajjackson ajjackson released this 07 Oct 10:02
· 30 commits to develop since this release
v1.0
a0ad455

This is a major version change and changes the structure of the project and the behaviour of the algorithm (for the better!)

Changed

  • Correctly calculate reciprocal lattice vectors using whole
    cell. This is the new default behaviour. Former behaviour ("naive"
    apprach using only lengths of real-space cell) made available as
    option through Python interface and CLI.
  • Restructure repository for packaging with setuptools
  • Installation instructions in README

Added

  • New emulation of VASP Auto and KSPACING modes.
  • Setuptools installation
  • New range generator for convergence testing: kgrid-series
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