AFLOW V3.1.159

History of new functionality and patches.

AFLOW V3.1.159

Postby coreyoses » Thu Jan 11, 2018 6:28 pm

2018/01/10 -
Location: http://materials.duke.edu/AFLOW/aflow.3.1.159.tgz
MAJOR UPDATE - convex hull code rewritten, includes: (CO)
- complete generalization of input (need not be thermodynamic hull, can be ANY data)
- new major classes for naries, alloys, and coordinate (stoichiometry) groups
- for hulls with stoichiometric coordinates, the hull and properties are calculated in steps of increasing dimensionality
- automatic calculation of equivalent ground state structures, near-equivalent (by symmetry) ground state structures, equilibrium phases (by m
ixture)
- automatic removal of equivalent ground states for calculation of stability criterion
- automatic detection/removal of outliers (IQR/MAD)
- moved all major plotting options to .aflow.rc
- report any bugs to aflow.org/forum
added xcombo class for combinations/permutations (CO)
integrated roundoff/precision/format into stream2stream/utype2tring and variants (xvecDouble2String(),xmatDouble2String()) (CO)
added another date format for chull (CO)
added tol to isinteger (CO)
added +=, -=, gcd (reduced composition), shiftlrows(), isCollinear(), getCentroid(), getGeneralAngles() (similar to Euler angles), getGeneralNormal() (n-dimensional normal), and getQuartiles()/getMAD() (outlier analysis) for xvector (CO)
added general Householder QR decomposition (CO)
smarter overloading of loadEntries()/loadXstructures() (CO)
updated logger() to take directory (aflags) (CO)
fixed Wyckoff position (a) for space group 117 (DX)
fixed monoclinic space group determination with multiple unique axis choices (DX)
(AUROSTD: Makefile,aurostd.cpp,aurostd.h,boot.cpp,main.cpp,xcombos.cpp,xcombos.h,xmatrix.cpp,xmatrix.h,xoption.cpp,xoption.h,xscalar.cpp,xscalar.h,xvector.cpp,xvector.h) (CO, patched SC)
(AFLOW: Makefile,aflow.h,aconvasp_main.cpp,aflowrc.cpp,anrl.cpp,chull.cpp,chull.h,compare_structure.cpp,compare_structure.h,compare_structure_function.cpp,pflow.h,pflow_funcs.cpp,xatom.cpp) (CO)
(AFLOWLIB: aflowlib.h,aflowlib_libraries.cpp,aflowlib_web_interface.cpp) (CO)
(SYM: symmetry_spacegroup.cpp,symmetry_spacegroup_ITC_library.cpp) (DX)
Corey Oses
AFLOW Developer
coreyoses
 
Posts: 72
Joined: Wed May 31, 2017 2:23 pm

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