Version 3.2.0

[the-hampel]

DFTTools Version 3.2.0 is a release that

• is compatible with TRIQS 3.2.x
• introduces a coherent mesh of the SumK object passed on init used throughout all member functions (see below for details)
• unifies post-processing routines in sumk_dft_tools for all DFT codes to calculate DOS and spectral functions
• adds support for non-collinear projectors when using Vasp 6
• adds transport / optics calculation support with Elk
• introduces a new dft_input variable dft_code that identifies automatically the used dft code
• adds transport / optics calculation with wannier90 using WannierBerri
• moves all optics and transport related functions to a new module sumk_dft_transport.py
• new chemical potential finder (fully backward combatible), that supports besides bisection also gradient finders
• new double counting routines, moved to a separate function, improving spin-dependent formulas
• improve performance of all routines performing k-sums. extract_G_loc is up to 5 times faster now

We thank all contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Alyn James, Harrison LaBollita, Dario Fiore Mosca, Oleg Peil, Nils Wentzell

A detailed list of changes is provided in the ChangeLog.

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This discussion was created from the release Version 3.2.0.