0.9.8

Released 10 of February 2020.

Contributors

A total of 3 people contributed to this release. People with a “+” by their names contributed a patch for the first time.

  • Jonas Lundholm Bertelsen

  • Nick Papior

  • Sofia Sanz Wuhl

Pull requests merged

A total of 2 pull requests were merged for this release.

  • #145: Dynamical matrix from gulp works for norbs%12!=0

  • #149: Take into account double occupancy in fermi_level

  • 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.