Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.
Moderators: Global Moderator, Moderator
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xintu_uol
- Newbie
- Posts: 1
- Joined: Thu Aug 29, 2024 9:13 am
#1
Post
by xintu_uol » Thu Feb 20, 2025 5:32 am
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
...,
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andreas.singraber
- Global Moderator
- Posts: 273
- Joined: Mon Apr 26, 2021 7:40 am
#2
Post
by andreas.singraber » Thu Feb 20, 2025 7:55 am
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