AFLOW V3.1.169

History of new functionality and patches.

AFLOW V3.1.169

Postby coreyoses » Fri Feb 23, 2018 7:40 pm

-- added aflow_proto functionality: --relax_type=IONS, --module=APL, --apl_supercell=3x3x3, --no_volume_adjustment (CO)
-- NCPUS in APL now respects parent (default MAX, then looks at parent, otherwise overrides with --np=XX) (CO)
-- fixed spacegroup bug in apl post hibernation (CO)
-- added --print and --screen_only options to chull for python integration (CO)
-- removed extraneous ytick lines from 3D hull (CO)
-- increased spacing between axes and ticklabels on hulls (CO)
-- fixed bugs in entropic_temperature hull visualization (CO)
-- fixed apl2agr/subst make commands (CO)
-- fixed Niggli tolerance; more robust and use _ZERO_TOL_ (DX)
-- fixed bug in Niggl step 6 (DX)
-- fixed comparison of SU(2) to exp(theta*su(2)); parentheses issue (DX)
-- fixed Quantum Espresso output to include lattice scaling factor (DX)
-- fixed Quantum Espresso celldm units (Bohr) (DX)
-- fixed Quantum Espresso alat flag to multiply cell parameters by celldm(1) or A parameter (DX)
-- fixed tolerance issue with PrintData for lib2raw runs (DX)
(AFLOW: aconvasp_main.cpp, avasp.cpp, chull.cpp, aflow.h, pflow_print.cpp, symmetry.cpp, xatom.cpp, APL/aapl_tcond.cpp, APL/apl_dm_pdos_save.cpp, APL/apl_doscalc.cpp, APL/apl.h, APL/apl_pdisc.cpp, APL/apl_phoncalc.cpp, APL/qha_gruneisen.cpp, Makefile, README_AFLOW_ACONVASP.TXT, README_AFLOW_CHULL.TXT)
Corey Oses
AFLOW Developer
Posts: 106
Joined: Wed May 31, 2017 2:23 pm

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