ML LIB: Difference between revisions
(Created page with "{{DISPLAYTITLE:ML_LIB}} {{TAGDEF|ML_LIB|[logical]}} {{DEF|ML_LIB|.TRUE.|if compiled with VASPml library |.FALSE.|else}} Description: {{TAG|ML_LIB}} enables/disables the use of the VASPml C++ library for machine-learning features. {{Available|6.5.0}} ---- ==First section== == Related tags and articles== {{TAG|ML_LMLFF}}, {{TAG|ML_MODE}} {{sc|ML_LIB|Examples|Examples that use this tag}} == References == <references/> ---- Contents <!-- Link to cat...") |
No edit summary |
||
| (5 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:ML_LIB}} | {{DISPLAYTITLE:ML_LIB}} | ||
{{TAGDEF|ML_LIB|[logical]}} | {{TAGDEF|ML_LIB|[logical]}} | ||
{{DEF|ML_LIB|.TRUE.|if compiled with VASPml library |.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++ 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== | ||
| Line 15: | Line 15: | ||
{{sc|ML_LIB|Examples|Examples that use this tag}} | {{sc|ML_LIB|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[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.