AFLOW V3.1.187

History of new functionality and patches.

AFLOW V3.1.187

Postby coreyoses » Thu May 24, 2018 1:11 pm

2018/04/26 -
Location: http://materials.duke.edu/AFLOW/aflow.3.1.187.tar.xz
-- added missing scaling factor information to lattice for AIMS xstructure output (DX)
-- fixed bug in edata lattice type/variation determination; accounts for lattices that do not reflect crystal symmetry (DX)
-- fixed bug in edata reciprocal lattice type/variation determination; accounts for reciprocal lattices transformed from a lattice that does not reflect crystal symmetry (DX)
-- added directory (pwd) information to LDEBUG/ERROR messages for symmetry functions (DX)
(AFLOW: aconvasp_main.cpp, lattice.cpp, symmetry.cpp, xatom.cpp)
Corey Oses
AFLOW Developer
coreyoses
 
Posts: 106
Joined: Wed May 31, 2017 2:23 pm

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