started on USER-QMMM (22ecd9b8) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+8 −2

Original line number	Diff line number	Diff line
		@@ -51,7 +51,7 @@ set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
		USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
		USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
		USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
		USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP)
		USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM)
		foreach(PKG ${PACKAGES})
		option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
		endforeach()
		@@ -182,6 +182,12 @@ if(ENABLE_USER-QUIP)
		list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		endif()

		if(ENABLE_USER-QMMM)
		find_package(QE REQUIRED)
		include_directories(${QE_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES})
		endif()

		########################################################################
		# Basic system tests (standard libraries, headers, functions, types) #
		########################################################################
		@@ -236,7 +242,7 @@ foreach(PKG ${PACKAGES})
		endforeach()

		foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
		USER-MOLFILE)
		USER-MOLFILE USER-QMMM)
		if(ENABLE_${SIMPLE_LIB})
		string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}")
		string(TOLOWER "${SIMPLE_LIB}" INC_DIR)

0 → 100644

+22 −0

Original line number	Diff line number	Diff line
		# - Find quantum-espresso
		# Find the native QE headers and libraries.
		#
		# QE_INCLUDE_DIRS - where to find quantum-espresso.h, etc.
		# QE_LIBRARIES - List of libraries when using quantum-espresso.
		# QE_FOUND - True if quantum-espresso found.
		#

		find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include)

		find_library(QE_LIBRARY NAMES libqefft)

		set(QE_LIBRARIES ${QE_LIBRARY})
		set(QE_INCLUDE_DIRS ${QE_INCLUDE_DIR})

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set QE_FOUND to TRUE
		# if all listed variables are TRUE

		find_package_handle_standard_args(QE DEFAULT_MSG QE_LIBRARY QE_INCLUDE_DIR)

		mark_as_advanced(QE_INCLUDE_DIR QE_LIBRARY )