AFLOW V3.1.167

History of new functionality and patches.

AFLOW V3.1.167

Postby coreyoses » Fri Feb 23, 2018 7:39 pm

2018/02/06
Location: http://materials.duke.edu/AFLOW/aflow.3.1.167.tgz
-- speed increase for structure comparison (DX)
-- fixed bugs for structure comparison (DX)
-- added Wyckoff position analysis to group similar structures in directory comparison (DX)
-- added grouped Wyckoff position information to the JSON output (DX)
-- added logger/status for directory comparisons (DX)
-- added functionality to read .bz2 geometry files (DX)
-- added --no_scale option for comparisons (required for chull) (CO/DX)
(AFLOW: aconvasp_main.cpp, chull.cpp, symmetry_spacegroup.cpp, compare_structure.cpp, compare_structure_function.cpp, compare_structure.h) (DX)
Corey Oses
AFLOW Developer
coreyoses
 
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