AFLOW V3.1.154

History of new functionality and patches.

AFLOW V3.1.154

Postby coreyoses » Tue Jan 09, 2018 3:56 pm

2017/12/07 -
added pgroupk_xtal (dual of crystal point group operations)
added magnetic symmetry analysis (crystal + spin) to edata
added non-collinear magnetic symmetry analysis (crystal + spin) to
edata,sgdata,aflowSG,aflowSYM,fgroup,pgroup_xtal,pgroupk_xtal,agroup,and sgroup
fixed ApplyAtom (tolerance issue)
fixed AFLOW-SYM printing bug (--screen_only for Python environment)
changed point group matrix comparisons (uses Uf; exact)
added SO(3) generator expansion coefficients onto Lx, Ly, and Lz
(README_ACONVASP.TXT,aflow.h,aconvasp_main.cpp,ovasp.cpp,pflow.h,symmetry.cpp,symmetry_spacegroup.cpp,symmetry_spacegroup_functions.cpp,xatom.cpp,lattice.cpp,aflowlib_libraries.cpp) (DX)
Corey Oses
AFLOW Developer
coreyoses
 
Posts: 106
Joined: Wed May 31, 2017 2:23 pm

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