VASPml library - Revision history

Singraber: /* Step 2: Modify makefile.include */

2026-03-30T08:27:32Z

Step 2: Modify makefile.include

← Older revision		Revision as of 08:27, 30 March 2026
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	* <code>CXXFLAGS</code>: Flags for the C++ compiler, corresponds to <code>CXXFLAGS_ML</code> + <code>VASP_TARGET_CPU</code> in {{VASP}}'s <code>makefile.include</code>.		* <code>CXXFLAGS</code>: Flags for the C++ compiler, corresponds to <code>CXXFLAGS_ML</code> + <code>VASP_TARGET_CPU</code> in {{VASP}}'s <code>makefile.include</code>.
	* <code>INCLUDE</code>: Include flags for the required dependencies, corresponds to <code>INCLUDE_ML</code> in {{VASP}}'s <code>makefile.include</code>.		* <code>INCLUDE</code>: Include flags for the required dependencies, corresponds to <code>INCLUDE_ML</code> in {{VASP}}'s <code>makefile.include</code>.
	* <code>CPP_OPTIONS</code>: Specific build options, same as in {{VASP}}'s <code>makefile.include</code>. Only options starting with <code>-DVASPML_</code> are relevant. Do not use any of <code>-DMPI -D_OPENMP -DHOST</code> here as this may result in a compile error.		* <code>CPP_OPTIONS</code>: Specific build options, same as in [[Precompiler_options#Specific_to_the_experimental_VASPml_library\|{{VASP}}'s <code>makefile.include</code>]]. Only options starting with <code>-DVASPML_</code> are relevant. Do not use any of <code>-DMPI -D_OPENMP -DHOST</code> here as this may result in a compile error.

	Usually, these are all the variables requiring changes for a successful standalone build of the VASPml library and you may now proceed with step 3 below. However, for more fine-grained control and other purposes, like the [[#Internal validation tests\|internal validation tests]], it may be necessary to review also the remaining variables in the template files:		Usually, these are all the variables requiring changes for a successful standalone build of the VASPml library and you may now proceed with step 3 below. However, for more fine-grained control and other purposes, like the [[#Internal validation tests\|internal validation tests]], it may be necessary to review also the remaining variables in the template files:

Singraber at 08:07, 24 October 2025

2025-10-24T08:07:51Z

Singraber at 07:51, 20 February 2025

2025-02-20T07:51:31Z

← Older revision		Revision as of 07:51, 20 February 2025
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	VASPml is a C++ library accompanying {{VASP}}, providing functionality related to [[:Category:Machine-learned force fields\|machine-learned force fields]]. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside {{VASP}}. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point VASPml is in a beta-testing stage and provides its first application, an interface to the popular molecular dynamics (MD) software [https://www.lammps.org LAMMPS]. This allows users to combine {{VASP}}-generated machine-learned force fields with the large amount of MD-related features provided by LAMMPS, some of which may not be offered in {{VASP}} directly.		VASPml is a C++ library accompanying {{VASP}} 6.5.0 and above, providing functionality related to [[:Category:Machine-learned force fields\|machine-learned force fields]]. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside {{VASP}}. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point VASPml is in a beta-testing stage and provides its first application, an interface to the popular molecular dynamics (MD) software [https://www.lammps.org LAMMPS]. This allows users to combine {{VASP}}-generated machine-learned force fields with the large amount of MD-related features provided by LAMMPS, some of which may not be offered in {{VASP}} directly.
	{{NB\|warning\|As of {{VASP}} 6.5.0 the VASPml library is experimental and results should be carefully checked against the standard Fortran code (compile without <code>-Dlibvaspml</code> or set {{TAGO\|ML_LIB\|.FALSE.}}).}}		{{NB\|warning\|As of {{VASP}} 6.5.0 the VASPml library is experimental and results should be carefully checked against the standard Fortran code (compile without <code>-Dlibvaspml</code> or set {{TAGO\|ML_LIB\|.FALSE.}}).}}

Singraber: /* Restrictions */

2025-02-19T09:18:45Z

Restrictions

← Older revision		Revision as of 09:18, 19 February 2025
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	{{CB\| const SemanticVersion versionMax {{=}} SemanticVersion(0, 2, 4);\|:\|0.5em}}		{{CB\| const SemanticVersion versionMax {{=}} SemanticVersion(0, 2, 4);\|:\|0.5em}}
	:After complete recompilation of {{VASP}} the newer force fields should also be accepted. This bug and workaround also apply to the LAMMPS interface. In case the workaround is applied please also recompile LAMMPS.		:After complete recompilation of {{VASP}} the newer force fields should also be accepted. This bug and workaround also apply to the LAMMPS interface. In case the workaround is applied please also recompile LAMMPS.
			* If {{VASP}} 6.5.0 is compiled with the VASPml library the [[Validation tests\|validation tests]] for prediction-only runs, i.e., all tests labelled <code>ML_..._ISTART2</code>, fail because the provided {{FILE\|ML_FF}} files are too old. This issue is fixed in {{VASP}} 6.5.1. Updated tests for {{TAGO\|ML_MODE\|run}} are work in progress.

	= Dependencies =		= Dependencies =

Singraber at 08:58, 19 February 2025

2025-02-19T08:58:53Z

← Older revision		Revision as of 08:58, 19 February 2025
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	* BLAS and the corresponding C interface CBLAS		* BLAS and the corresponding C interface CBLAS
	* LAPACK and the corresponding C interface LAPACKE		* LAPACK and the corresponding C interface LAPACKE
	These requirements are usually already covered by the [[Installing_VASP.6.X.X#Requirements\|{{VASP}} requirements]].		These requirements are usually already covered by the [[Installing_VASP.6.X.X#Requirements\|{{VASP}} requirements]]. Additionally, for compiling the optional [[#Internal validation tests\|internal validation tests]] the following external library is required:
			* [http://boost.org/libs/test Boost.test]

	= Build instructions =		= Build instructions =
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	= Internal validation tests =		= Internal validation tests =

	VASPml comes with its own set of tests (unit tests, integration tests, regression tests) to validate the correctness of the build. They are located in the <code>test</code> subfolder relative to the base directory. {{NB\|mind\|Currently, the VASPml internal tests are not executed as part of the [[Validation tests\|{{VASP}} validation tests]]. They can only be built and executed with a standalone build of VASPml.}} In addition to the regular dependencies of VASPml (CBLAS, LAPACKE) the tests require the external library [http://boost.org/libs/test Boost.test] to be present on your system. The corresponding include and linking flags must be added to the <code>BOOST_INCLUDE</code> and <code>BOOST_LIB</code> variables in the <code>makefile.include</code> file (see [[#Step 2: Modify makefile.include\|step 2]] above). Before continuing please make sure the VASPml library was correctly built. To build and execute the tests change to the <code>test</code> directory and run <code>make</code>:		VASPml comes with its own set of tests (unit tests, integration tests, regression tests) to validate the correctness of the build. They are located in the <code>test</code> subfolder relative to the base directory. {{NB\|mind\|Currently, the VASPml internal tests are not executed as part of the [[Validation tests\|{{VASP}} validation tests]]. They can only be built and executed with a [[#Standalone build instructions\|standalone build of VASPml]].}} In addition to the regular dependencies of VASPml (CBLAS, LAPACKE) the tests require the external library [http://boost.org/libs/test Boost.test] to be present on your system. The corresponding include and linking flags must be added to the <code>BOOST_INCLUDE</code> and <code>BOOST_LIB</code> variables in the <code>makefile.include</code> file (see [[#Step 2: Modify makefile.include\|step 2]] above). Before continuing please make sure the VASPml library was correctly built. To build and execute the tests change to the <code>test</code> directory and run <code>make</code>:

	cd test		cd test

Singraber at 08:52, 19 February 2025

2025-02-19T08:52:51Z

← Older revision		Revision as of 08:52, 19 February 2025
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	= Internal validation tests =		= Internal validation tests =

	VASPml comes with its own set of tests (unit tests, integration tests, regression tests) to validate the correctness of the build. They are located in the <code>test</code> subfolder relative to the base directory. {{NB\|mind\|Currently, the VASPml internal tests are not executed as part of the [[Validation tests\|{{VASP}} validation tests]]. They can only be built and executed with a standalone build of VASPml.}} In addition to the regular dependencies of VASPml (CBLAS, LAPACKE) the tests require the external library [http://boost.org/libs/test Boost.test] to be present on your system. The corresponding include and linking flags must be added to the <code>BOOST_INCLUDE</code> and <code>BOOST_LIB</code> variables in the <code>makefile.include</code> file (see [[~~#Standalone build instructions~~#Step 2: Modify makefile.include\|step 2]] above). Before continuing please make sure the VASPml library was correctly built. To build and execute the tests change to the <code>test</code> directory and run <code>make</code>:		VASPml comes with its own set of tests (unit tests, integration tests, regression tests) to validate the correctness of the build. They are located in the <code>test</code> subfolder relative to the base directory. {{NB\|mind\|Currently, the VASPml internal tests are not executed as part of the [[Validation tests\|{{VASP}} validation tests]]. They can only be built and executed with a standalone build of VASPml.}} In addition to the regular dependencies of VASPml (CBLAS, LAPACKE) the tests require the external library [http://boost.org/libs/test Boost.test] to be present on your system. The corresponding include and linking flags must be added to the <code>BOOST_INCLUDE</code> and <code>BOOST_LIB</code> variables in the <code>makefile.include</code> file (see [[#Step 2: Modify makefile.include\|step 2]] above). Before continuing please make sure the VASPml library was correctly built. To build and execute the tests change to the <code>test</code> directory and run <code>make</code>:

	cd test		cd test

Singraber: /* Internal validation tests */

2025-02-19T08:51:01Z

Internal validation tests

← Older revision		Revision as of 08:51, 19 February 2025
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	= Internal validation tests =		= Internal validation tests =

	VASPml comes with its own set of tests (unit tests, integration tests, regression tests) to validate the correctness of the build. They are located in the <code>test</code> subfolder relative to the base directory. In addition to the regular dependencies of VASPml (CBLAS, LAPACKE) the tests require the external library [http://boost.org/libs/test Boost.test] to be present on your system. The corresponding include and linking flags must be added to the <code>BOOST_INCLUDE</code> and <code>BOOST_LIB</code> variables in the <code>makefile.include</code> file (see [[#Standalone build instructions#Step 2: Modify makefile.include\|step 2]] above). Before continuing please make sure the VASPml library was correctly built. To build and execute the tests change to the <code>test</code> directory and run <code>make</code>:		VASPml comes with its own set of tests (unit tests, integration tests, regression tests) to validate the correctness of the build. They are located in the <code>test</code> subfolder relative to the base directory. {{NB\|mind\|Currently, the VASPml internal tests are not executed as part of the [[Validation tests\|{{VASP}} validation tests]]. They can only be built and executed with a standalone build of VASPml.}} In addition to the regular dependencies of VASPml (CBLAS, LAPACKE) the tests require the external library [http://boost.org/libs/test Boost.test] to be present on your system. The corresponding include and linking flags must be added to the <code>BOOST_INCLUDE</code> and <code>BOOST_LIB</code> variables in the <code>makefile.include</code> file (see [[#Standalone build instructions#Step 2: Modify makefile.include\|step 2]] above). Before continuing please make sure the VASPml library was correctly built. To build and execute the tests change to the <code>test</code> directory and run <code>make</code>:

	cd test		cd test

Singraber: /* Step 2: Modify makefile.include */

2025-02-19T08:47:24Z

Step 2: Modify makefile.include

← Older revision		Revision as of 08:47, 19 February 2025
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	** <code>--no-logo</code>: Disables the VASPml logo output.		** <code>--no-logo</code>: Disables the VASPml logo output.
	:For example, to disable both the color output and the logo use: <code>MAKE_OPTIONS = --no-color --no-logo</code>.		:For example, to disable both the color output and the logo use: <code>MAKE_OPTIONS = --no-color --no-logo</code>.
	* <code>VERBOSE</code>: Setting this to any value, e.g. <code>VERBOSE=1</code> will echo all executed commands to the screen.		* <code>VERBOSE</code>: Setting this to any value, e.g. <code>VERBOSE=1</code>, will echo all executed commands to the screen.

	=== Step 3: Build ===		=== Step 3: Build ===

Singraber: /* Step 1: Separate VASPml directory */

2025-02-19T08:44:34Z

Step 1: Separate VASPml directory

← Older revision		Revision as of 08:44, 19 February 2025
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	cd /some/other/location/vaspml		cd /some/other/location/vaspml

	Inside you will find a similar folder structure as in {{VASP}}. For example, the source code is located in <code>src</code> and will be copied and compiled in the <code>build</code> directory. Moreover, ~~similar to {{VASP}}~~ also VASPml requires to enter compiler details and library paths into a file named <code>makefile.include</code> before the standalone build process can be started. The <code>arch</code> folder contains template files for typical compiler toolchains. {{NB\|mind\|The <code>makefile.include</code> files inside VASPml's <code>arch</code> directory are only required for the standalone build described here. For a regular {{VASP}} build they must not be used because then compilers and flags are taken from {{VASP}}'s <code>makefile.include</code> (for this purpose, the special file <code>makefile.include.vasp</code> is used '''automatically''').}}		Inside you will find a similar folder structure as in {{VASP}}. For example, the source code is located in <code>src</code> and will be copied and compiled in the <code>build</code> directory. Moreover, also VASPml requires to enter compiler details and library paths into a file named <code>makefile.include</code> before the standalone build process can be started. The <code>arch</code> folder contains template files for typical compiler toolchains. {{NB\|mind\|The <code>makefile.include</code> files inside VASPml's <code>arch</code> directory are only required for the standalone build described here. For a regular {{VASP}} build they must not be used because then compilers and flags are taken from {{VASP}}'s <code>makefile.include</code> (for this purpose, the special file <code>makefile.include.vasp</code> is used '''automatically''').}}

	=== Step 2: Modify <code>makefile.include</code> ===		=== Step 2: Modify <code>makefile.include</code> ===

Singraber: /* Standalone build instructions */

2025-02-19T08:23:58Z

Standalone build instructions

← Older revision		Revision as of 08:23, 19 February 2025
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	= Standalone build instructions =		= Standalone build instructions =

	~~{{NB\|warning\|This part of the documentation is incomplete... work in progress!}}~~

	Although VASPml is typically part of the {{VASP}} build process as described above it is also possible to compile it independently. This can be useful, for example, if {{VASP}} is deliberately compiled without VASPml but the <code>libvaspml</code> library is still necessary to build [[Running machine-learned force fields in LAMMPS#Building LAMMPS with VASPml patch\|LAMMPS with VASPml patch]]. For a standalone build of VASPml follow these steps:		Although VASPml is typically part of the {{VASP}} build process as described above it is also possible to compile it independently. This can be useful, for example, if {{VASP}} is deliberately compiled without VASPml but the <code>libvaspml</code> library is still necessary to build [[Running machine-learned force fields in LAMMPS#Building LAMMPS with VASPml patch\|LAMMPS with VASPml patch]]. For a standalone build of VASPml follow these steps:

← Older revision		Revision as of 08:07, 24 October 2025
Line 1:		Line 1:
	VASPml is a C++ library accompanying {{VASP}} 6.5.0 and above, providing functionality related to [[:Category:Machine-learned force fields\|machine-learned force fields]]. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside {{VASP}}. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point VASPml is in a beta-testing stage and provides its first application, an interface to the popular molecular dynamics (MD) software [https://www.lammps.org LAMMPS]. This allows users to combine {{VASP}}-generated machine-learned force fields with the large amount of MD-related features provided by LAMMPS, some of which may not be offered in {{VASP}} directly.		VASPml is a C++ library accompanying {{VASP}} 6.5.0 and above, providing functionality related to [[:Category:Machine-learned force fields\|machine-learned force fields]]. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside {{VASP}}. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point VASPml is in a beta-testing stage and provides its first application, an interface to the popular molecular dynamics (MD) software [https://www.lammps.org LAMMPS]. This allows users to combine {{VASP}}-generated machine-learned force fields with the large amount of MD-related features provided by LAMMPS, some of which may not be offered in {{VASP}} directly.
	{{NB\|warning\|As of {{VASP}} 6.5.0 the VASPml library is experimental and results should be carefully checked against the standard Fortran code (compile without <code>-Dlibvaspml</code> or set {{~~TAGO~~\|ML_LIB\|.FALSE.}}).}}		{{NB\|warning\|As of {{VASP}} 6.5.0 the VASPml library is experimental and results should be carefully checked against the standard Fortran code (compile without <code>-Dlibvaspml</code> or set {{TAG\|ML_LIB\|.FALSE.}}).}}

	= Supported features =		= Supported features =

	* [[Running machine-learned force fields in LAMMPS]]		* [[Running machine-learned force fields in LAMMPS]]
	* Fast prediction-only mode in {{VASP}} ({{~~TAGO~~\|ML_MODE\|run}})		* Fast prediction-only mode in {{VASP}} ({{TAG\|ML_MODE\|run}})

	If {{VASP}} is compiled with the VASPml library and a requested feature is supported by both, the original Fortran code '''and''' the C++ VASPml implementation, then the latter code path is used by default. To override this behavior and explicitly avoid the use of the VASPml library set {{~~TAGO~~\|ML_LIB\|.FALSE.}} in the {{FILE\|INCAR}} file.		If {{VASP}} is compiled with the VASPml library and a requested feature is supported by both, the original Fortran code '''and''' the C++ VASPml implementation, then the latter code path is used by default. To override this behavior and explicitly avoid the use of the VASPml library set {{TAG\|ML_LIB\|.FALSE.}} in the {{FILE\|INCAR}} file.

	= Restrictions =		= Restrictions =

	Since the VASPml library is still under development some features of the original Fortran code are not yet available:		Since the VASPml library is still under development some features of the original Fortran code are not yet available:
	* No machine learning related file output (e.g. {{FILE\|ML_LOGFILE}}) {{NB\|tip\|For running the fast prediction-only mode in VASP there is currently no performance gain from the VASPml library. Hence, if file output is important (e.g. when monitoring the [[Best_practices_for_machine-learned_force_fields#Spilling_factor:_error_estimates_during_production_runs\|spilling factor]]) we recommend using the original Fortran code ({{~~TAGO~~\|ML_LIB\|.FALSE.}}).\|:}}		* No machine learning related file output (e.g. {{FILE\|ML_LOGFILE}}) {{NB\|tip\|For running the fast prediction-only mode in VASP there is currently no performance gain from the VASPml library. Hence, if file output is important (e.g. when monitoring the [[Best_practices_for_machine-learned_force_fields#Spilling_factor:_error_estimates_during_production_runs\|spilling factor]]) we recommend using the original Fortran code ({{TAG\|ML_LIB\|.FALSE.}}).\|:}}
	* Thermodynamic integration ({{TAG\|ML_LCOUPLE}})		* Thermodynamic integration ({{TAG\|ML_LCOUPLE}})
	* Heat flux calculation ({{TAG\|ML_LHEAT}})		* Heat flux calculation ({{TAG\|ML_LHEAT}})
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	{{CB\| const SemanticVersion versionMax {{=}} SemanticVersion(0, 2, 4);\|:\|0.5em}}		{{CB\| const SemanticVersion versionMax {{=}} SemanticVersion(0, 2, 4);\|:\|0.5em}}
	:After complete recompilation of {{VASP}} the newer force fields should also be accepted. This bug and workaround also apply to the LAMMPS interface. In case the workaround is applied please also recompile LAMMPS.		:After complete recompilation of {{VASP}} the newer force fields should also be accepted. This bug and workaround also apply to the LAMMPS interface. In case the workaround is applied please also recompile LAMMPS.
	* If {{VASP}} 6.5.0 is compiled with the VASPml library the [[Validation tests\|validation tests]] for prediction-only runs, i.e., all tests labelled <code>ML_..._ISTART2</code>, fail because the provided {{FILE\|ML_FF}} files are too old. This issue is fixed in {{VASP}} 6.5.1. Updated tests for {{~~TAGO~~\|ML_MODE\|run}} are work in progress.		* If {{VASP}} 6.5.0 is compiled with the VASPml library the [[Validation tests\|validation tests]] for prediction-only runs, i.e., all tests labelled <code>ML_..._ISTART2</code>, fail because the provided {{FILE\|ML_FF}} files are too old. This issue is fixed in {{VASP}} 6.5.1. Updated tests for {{TAG\|ML_MODE\|run}} are work in progress.

	= Dependencies =		= Dependencies =