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.