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Version 3.0.0
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@Wentzell Wentzell released this 11 Sep 14:37
· 5 commits to 2.2.x since this release
3.0.0
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DFTTools Version 3.0.0 is a major release that

  • is compatible with TRIQS versions 3.0.x
  • introduces compatibility with Python 3 (Python 2 is no longer supported)
  • is now aligned with the general app4triqs application skeleton
  • brings a major rework of the VASP interface, including thorough documentation, tutorials,
    a new Hamiltonian mode, the option to select bands instead of an energy window, and many small bugfixes.
  • brings a major update of the block structure functionalities especially for SOC calculations,
    with detailed documentation and tutorials. Allows more control over the block structure coming from DFT,
    cutting out certain orbitals or throwing away off-diagonal elements when preparing input for the solver.
  • New option in dmftproj to select the projection window using band indices instead of energy

We provide a detailed list of changes in the ChangeLog.

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