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v0.9.8
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@zerothi zerothi released this 10 Feb 14:30
v0.9.8
a5b3eb3

THIS WILL BE THE LAST Python2 release.
All subsequent releases will be Python 3.6 and later (only!).

  • fixed #160 by removing all(?) TRS k-points in a Monkhorst Pack grid

  • fixed repeat for SparseGeometryOrbital #161

  • changed lots of places for einsum in electron.py for increased performance

  • added AHC conductivity calculations conductivity (not tested)

  • added Berry curvature calculations berry_flux (not tested)

  • added Overlap class to directly use overlap matrices (without having a
    second matrix).

  • fixed geometry align issue when reading geometries from Siesta output #153

  • fixed pickling a sparse matrix #150

  • Fixed TSV.nc write-out for grid files (see poisson_explicit.py)

  • Fixed fermi level calculation for non-polarized calculations

  • Reverted Fermi calculation routine for more stable implementation

  • fixed DynamiclMatrix reading for number of atoms not divisable by 4 #145

A huge thanks to Jonas L. B. for fixes, suggestions etc.

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