ML LIB: Difference between revisions
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Some machine learning modes of operation ({{TAG|ML_MODE}}) are implemented twice in {{VASP}}, once in the original Fortran code and again in a C++ rewrite as part of the VASPml library. However, the supported features and {{FILE|INCAR}} tags may be [[VASPml library#Restrictions|different]]. For example, the C++ does not yet implement the thermodynamic integration method. The {{TAG|ML_LIB}} tag allows to switch seamlessly between the two code paths without the need to recompile {{VASP}}. | Some machine learning modes of operation ({{TAG|ML_MODE}}) are implemented twice in {{VASP}}, once in the original Fortran code and again in a C++ rewrite as part of the VASPml library. However, the supported features and {{FILE|INCAR}} tags may be [[VASPml library#Restrictions|different]]. For example, the C++ library does not yet implement the thermodynamic integration method. The {{TAG|ML_LIB}} tag allows to switch seamlessly between the two code paths without the need to recompile {{VASP}}. | ||
== Related tags and articles== | == Related tags and articles== | ||
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{{sc|ML_LIB|Examples|Examples that use this tag}} | {{sc|ML_LIB|Examples|Examples that use this tag}} | ||
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[[Category:INCAR]] | |||
[[Category:Machine-learned force fields]] | |||
Latest revision as of 10:47, 24 January 2025
ML_LIB = [logical]
| Default: ML_LIB | = .TRUE. | if compiled with VASPml library (precompiler flag -Dlibvaspml)
|
| = .FALSE. | else |
Description: ML_LIB enables/disables the use of the VASPml C++ library for machine-learning features.
| Mind: Available as of VASP 6.5.0 |
Some machine learning modes of operation (ML_MODE) are implemented twice in VASP, once in the original Fortran code and again in a C++ rewrite as part of the VASPml library. However, the supported features and INCAR tags may be different. For example, the C++ library does not yet implement the thermodynamic integration method. The ML_LIB tag allows to switch seamlessly between the two code paths without the need to recompile VASP.