ML LIB: Difference between revisions
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{{DISPLAYTITLE:ML_LIB}} | {{DISPLAYTITLE:ML_LIB}} | ||
{{TAGDEF|ML_LIB|[logical]}} | {{TAGDEF|ML_LIB|[logical]}} | ||
{{DEF|ML_LIB|.TRUE.|if compiled with VASPml library (precompiler flag <code>-Dlibvaspml</code>) |.FALSE.|else}} | {{DEF|ML_LIB|.TRUE.|if compiled with [[VASPml library]] (precompiler flag <code>-Dlibvaspml</code>) |.FALSE.|else}} | ||
Description: {{TAG|ML_LIB}} enables/disables the use of the VASPml C++ library for machine-learning features. | Description: {{TAG|ML_LIB}} enables/disables the use of the [[VASPml library|VASPml C++ library]] for machine-learning features. | ||
{{Available|6.5.0}} | {{Available|6.5.0}} | ||
---- | ---- | ||
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}}. | |||
== Related tags and articles== | == Related tags and articles== | ||
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[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
<!-- Link to categories like this: [[Category:INCAR]][[Category: | <!-- Link to categories like this: [[Category:INCAR]][[Category:Machine-learned force fields]] | ||
only comment it out when you want the page to show up on the category page, i.e., not when it is in the Construction namespace.--> | only comment it out when you want the page to show up on the category page, i.e., not when it is in the Construction namespace.--> | ||
Revision as of 07:55, 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++ 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.
Related tags and articles
References