AFLOW V3.1.172

History of new functionality and patches.

AFLOW V3.1.172

Postby coreyoses » Wed Feb 28, 2018 5:06 am

2018/02/27
Location: http://materials.duke.edu/AFLOW/aflow.3.1.172.tgz
-- Write data in JSON format in AEL/AGL (CT)
-- Option to turn off VASP symmetry in AEL/AGL (CT)
-- Write vibrational free energy and vibrational entropy at 300K in aflow.agl.out in AEL/AGL (CT)
-- Write enthalpy (H = E + pV) in AEL/AGL (CT)
-- Option to skip pressure/temperature points where no minimum Gibbs free energy is found, instead of truncating pressure/temperature range in AEL/AGL (CT)
-- fixed tolerance scan counter for lib2raw runs (no longer static variable) (DX)
-- edata speed increase, only calculate up to pgroup_xtal for lattice, superlattice, and reciprocal lattice (DX)
-- fixed typo in Wyckoff position "b" for space group #160 (DX)
-- fixed --kppra command line bug, divided by natoms twice (CO)
-- added debug output to nanoparticle (CO)
-- fixed --readme=chull empty string error (CO)
-- automated plot_unstable with z_filter_cutoff in chull (CO)
-- fixed plotting ranges with z_filter_cutoff in chull (CO)
(AFLOW: aconvasp_main.cpp, ael_elastic_fit.cpp, ael_elasticity.cpp, ael_elasticity.h, ael_get_stress.cpp, agl_debye.cpp, agl_debye.h, agl_eqn_state.cpp, agl_get_ev.cpp, agl_hugoniot.cpp, agl_polynomial.cpp, agl_rungibbs.cpp, chull.cpp, data.cpp, aflow.h, lattice.cpp, aflowlib_libraries.cpp, pflow.h, pflow_print.cpp, symmetry.cpp, symmetry_spacegroup.cpp, symmetry_spacegroup_ITC_library.cpp, xatom.cpp, Makefile, README_AFLOW_AEL.TXT, README_AFLOW_AGL.TXT, README_AFLOW_SYMMETRY.TXT)
Corey Oses
AFLOW Developer
coreyoses
 
Posts: 106
Joined: Wed May 31, 2017 2:23 pm

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