AFLOW V3.1.164

History of new functionality and patches.

AFLOW V3.1.164

Postby coreyoses » Thu Jan 25, 2018 5:12 pm

3.1.164 - 2018/01/25
-- fixed minor bugs in Quantum Espresso reader
-- added ibrav options to Quantum Espresso reader (ibrav2lattice function)
-- added celldm and a, b, c, cosAB, cosAC, cosBC readers for Quantum Espresso
-- added Bohr units reader for Quantum Espresso
(AFLOW: aflow_aconvasp_main.cpp, aflow_pflow.h, aflow_xatom.cpp) (DX)

3.1.163 - 2018/01/23
-- added --dist2hull=0.25,0.25 option for chull, which provides the value of the convex hull surface at the specified coordinate/concentration (CO)
-- added separate readme for chull (--readme=chull) (CO)
-- customized avasp.cpp (--aflow_proto) with options from .aflow.rc, --mpi, and --np (CO)
-- fixed QHA/AAPL keyword bug (CO)
-- added ANRL modifiers to directory for --aflow_proto (Ex: label:ANRL=param1,param2,...) (DX)
(AFLOW: aconvasp_main.cpp, aflowrc.cpp, avasp.cpp, chull.cpp, aflow.cpp, aflow.h, init.cpp, kbin.cpp, Makefile, README_AFLOW_ACONVASP.TXT, README_AFLOW_CHULL.TXT, README_AFLOW.TXT) (CO/DX)
Corey Oses
AFLOW Developer
Posts: 106
Joined: Wed May 31, 2017 2:23 pm

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