AFLOW V3.1.196

History of new functionality and patches.

AFLOW V3.1.196

Postby coreyoses » Thu May 24, 2018 1:15 pm

2018/05/21
Location: http://materials.duke.edu/AFLOW/aflow.3.1.196.tar.xz
-- fixed entry page property line wrapping issues (PC)
-- added button for spin-polarized band structure selection in webapp (PC)
-- fixed precision inconsistency printing xstr.json (FK)
-- added some -O3 compatibility (FK)
-- citation added to aflow_aapl_pairs.cpp (ME)
-- fixed bug in aflow_kvasp.cpp that prevented the creation of the primitive cell structure for APL, AAPL, and QHA calculations (ME)
-- implemented combinations with repetitions with sequence taken into account (ME)
-- moved the code to check for input and output files in APL into separate functions to make them available for AAPL, remove duplicate code, and make the code more readable (ME)
-- removed the ENCUT and EDIFF tags from AAPL input files as they may result in lower cut-off energies and higher energy differences (ME)
-- fixed gcc8 issue in AGL (CO)
-- added simplex content and hypercollinearity properties to convex hull data (CO)
-- decoupled internal links between graph2doc and withindoc (CO)
-- fixed site error calculation in POCC for vacancies (CO)
-- added eyes/ones xmatrix constructors (CO)
-- added Cayley-Menger determinant to xmatrix (CO)
-- included cstdlib in aflow_data.cpp for compilation on qrats (CO)
(AUROSTD: boot.cpp, xcombos.cpp, xcombos.h, xmatrix.cpp, xmatrix.h, xvector.cpp)
(AFLOW: aconvasp_main.cpp, apennsy_main.cpp, chull.cpp, chull.h, contrib_shidong_auxiliary.cpp, data.cpp, aflow.h, kvasp.cpp, aflowlib.h, aflowlib_libraries.cpp, aflowlib_webapp_bands.js, aflowlib_web_interface.cpp, pflow_funcs.cpp, pflow.h, pocc.cpp, pocc.h, pocc_old.cpp, pocc_old.h, xatom.cpp, APL/aapl_tensor.cpp, APL/apl_dirphoncalc.cpp, APL/apl.h, APL/apl_phoncalc.cpp, APL/apl_thermalpc.cpp, Makefile)
Corey Oses
AFLOW Developer
coreyoses
 
Posts: 106
Joined: Wed May 31, 2017 2:23 pm

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