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No VASPml

Posted: Thu Feb 20, 2025 5:32 am
by xintu_uol

Hello,

My vasp both vasp.6.4.0 and vasp.6.4.3 were installed normally. However, I would like to install vaspml. There is no vaspml under src folder. If I turn on .-Dlibvaspml, no vaspml was produced..
Can you please advise me what's the issue.

Code: Select all

# For machine learning library vaspml (experimental)
CPP_OPTIONS += -Dlibvaspml
CPP_OPTIONS += -DVASPML_USE_CBLAS
#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3
CXX_ML      = mpic++
CXXFLAGS_ML = -O3 -std=c++17 -pedantic-errors -Wall -Wextra
INCLUDE_ML  = -I$(OPENBLAS_ROOT)/include
...,

Re: No VASPml

Posted: Thu Feb 20, 2025 7:55 am
by andreas.singraber

Hello!

The VASPml library is only available as of VASP 6.5.0 and above, it is not present in previous versions. Sorry if this was not clear from the documentation, I updated the Wiki accordingly.

Best regards,
Andreas Singraber