Merge pull request #1873 from iafoss/feature-cnt (70e80989) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+10 −4

Original line number	Diff line number	Diff line
		@@ -420,13 +420,19 @@ endforeach()
		##############################################
		# add lib sources of (simple) enabled packages
		############################################
		foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)
		foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD USER-MESONT)
		if(PKG_${SIMPLE_LIB})
		string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
		string(TOLOWER "${PKG_LIB}" PKG_LIB)
		if(PKG_LIB STREQUAL mesont)
		enable_language(Fortran)
		file(GLOB_RECURSE ${PKG_LIB}_SOURCES
		${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.f90)
		else()
		file(GLOB_RECURSE ${PKG_LIB}_SOURCES
		${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
		${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
		endif()
		add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
		set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE})
		target_link_libraries(lammps PRIVATE ${PKG_LIB})

cmake/presets/all_off.cmake

+1 −1

Original line number	Diff line number	Diff line
		@@ -8,7 +8,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
		USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK
		USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP
		USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD
		USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP
		USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP
		USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP
		USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ
		USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF)

cmake/presets/all_on.cmake

+1 −1

Original line number	Diff line number	Diff line
		@@ -10,7 +10,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
		USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK
		USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP
		USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD
		USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP
		USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP
		USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP
		USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ
		USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF)

cmake/presets/nolib.cmake

+1 −1

Original line number	Diff line number	Diff line
		@@ -3,7 +3,7 @@

		set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MPIIO MSCG PYTHON
		VORONOI USER-ADIOS USER-ATC USER-AWPMD USER-H5MD USER-LB
		USER-MOLFILE USER-NETCDF USER-PLUMED USER-QMMM USER-QUIP
		USER-MOLFILE USER-MESONT USER-NETCDF USER-PLUMED USER-QMMM USER-QUIP
		USER-SCAFACOS USER-SMD USER-VTK)

		foreach(PKG ${PACKAGES_WITH_LIB})

doc/src/Build_extras.rst

+40 −0

Original line number	Diff line number	Diff line
		@@ -44,6 +44,7 @@ This is the list of packages that may require additional steps.
		* :ref:`USER-COLVARS <user-colvars>`
		* :ref:`USER-H5MD <user-h5md>`
		* :ref:`USER-INTEL <user-intel>`
		* :ref:`USER-MESONT <user-mesont>`
		* :ref:`USER-MOLFILE <user-molfile>`
		* :ref:`USER-NETCDF <user-netcdf>`
		* :ref:`USER-PLUMED <user-plumed>`
		@@ -1275,6 +1276,45 @@ For KNLs:

		----------

		.. _user-mesont:

		USER-MESONT package
		-------------------------

		This package includes a library written in Fortran 90 in the
		``lib/mesont`` folder, so a working Fortran 90 compiler is required to
		compile it. Also, the files with the force field data for running the
		bundled examples are not included in the source distribution. Instead
		they will be downloaded the first time this package is installed.

		CMake build\ :

		No additional settings are needed besides ``-D PKG_USER-MESONT=yes``

		Traditional make\ :

		Before building LAMMPS, you must build the mesont library in ``lib/mesont``\ .
		You can also do it in one step from the ``lammps/src`` dir, using a command like
		these, which simply invoke the ``lib/mesont/Install.py`` script with the specified
		args:

		.. code-block:: bash

		$ make lib-mesont # print help message
		$ make lib-mesont args="-m gfortran" # build with GNU g++ compiler (settings as with "make serial")
		$ make lib-mesont args="-m ifort" # build with Intel icc compiler

		The build should produce two files: ``lib/mesont/libmesont.a`` and
		``lib/mesont/Makefile.lammps``\ . The latter is copied from an existing
		``Makefile.lammps.\*`` and has settings needed to build LAMMPS with the
		mesont library (though typically the settings contain only the Fortran
		runtime library). If necessary, you can edit/create a new
		``lib/mesont/Makefile.machine`` file for your system, which should
		define an ``EXTRAMAKE`` variable to specify a corresponding
		``Makefile.lammps.machine`` file.

		----------

		.. _user-molfile:

		USER-MOLFILE package

Admin message