update USER-PLUMED support for version 2.5.1 and fix bug in Install.py script (c52a330a) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+5 −6

Original line number	Diff line number	Diff line
		@@ -367,7 +367,7 @@ if(PKG_KSPACE)
		endif()
		endif()

		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE)
		find_package(LAPACK)
		find_package(BLAS)
		if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
		@@ -577,8 +577,8 @@ if(PKG_USER-PLUMED)
		message(STATUS "PLUMED download requested - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(plumed_build
		URL https://github.com/plumed/plumed2/releases/download/v2.4.4/plumed-src-2.4.4.tgz
		URL_MD5 71ed465bdc7c2059e282dbda8d564e71
		URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz
		URL_MD5 c2a7b519e32197a120cdf47e0f194f81
		BUILD_IN_SOURCE 1
		CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
		${CONFIGURE_REQUEST_PIC}
		@@ -593,10 +593,9 @@ if(PKG_USER-PLUMED)
		list(APPEND LAMMPS_DEPS plumed_build)
		if(PLUMED_MODE STREQUAL "STATIC")
		add_definitions(-D__PLUMED_WRAPPER_CXX=1)
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/plumed/obj/kernel.o
		"${PLUMED_INSTALL_DIR}/lib/plumed/obj/PlumedStatic.o" ${GSL_LIBRARIES} ${CMAKE_DL_LIBS})
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
		elseif(PLUMED_MODE STREQUAL "SHARED")
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${CMAKE_DL_LIBS})
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS})
		elseif(PLUMED_MODE STREQUAL "RUNTIME")
		add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so)
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})

lib/plumed/Install.py

+4 −2

Original line number	Diff line number	Diff line
		@@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py',

		# settings

		version = "2.4.4"
		version = "2.5.1"
		mode = "static"

		# help message
		@@ -43,6 +43,7 @@ checksums = { \
		'2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \
		'2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \
		'2.5.0' : '6224cd089493661e19ceacccd35cf911', \
		'2.5.1' : 'c2a7b519e32197a120cdf47e0f194f81', \
		}

		# parse and process arguments
		@@ -67,6 +68,7 @@ if not args.build and not args.path:
		buildflag = args.build
		pathflag = args.path is not None
		plumedpath = args.path
		mode = args.mode

		homepath = fullpath('.')
		homedir = "%s/plumed2" % (homepath)
		@@ -129,7 +131,7 @@ if os.path.isfile("Makefile.lammps.%s" % mode):
		lines1 = open(plumedinc, 'r').readlines()
		lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines()
		fp = open("Makefile.lammps", 'w')
		fp.write(os.path.join("PLUMED_LIBDIR=", homedir, "lib\n"))
		fp.write("PLUMED_LIBDIR=" + os.path.join(homedir, "lib\n"))
		for line in lines1:
		fp.write(line)
		for line in lines2:

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