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update USER-PLUMED support for version 2.5.1 and fix bug in Install.py script

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This commit is contained in:
Axel Kohlmeyer
2019-04-04 14:04:12 -04:00
parent 265ad4512d
commit c52a330a79
2 changed files with 9 additions and 8 deletions
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11
cmake/CMakeLists.txt
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@ -367,7 +367,7 @@ if(PKG_KSPACE)
endif() endif()
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(LAPACK)
find_package(BLAS) find_package(BLAS)
if(NOT LAPACK_FOUND OR NOT BLAS_FOUND) 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") message(STATUS "PLUMED download requested - we will build our own")
include(ExternalProject) include(ExternalProject)
ExternalProject_Add(plumed_build ExternalProject_Add(plumed_build
URL https://github.com/plumed/plumed2/releases/download/v2.4.4/plumed-src-2.4.4.tgz URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz
URL_MD5 71ed465bdc7c2059e282dbda8d564e71 URL_MD5 c2a7b519e32197a120cdf47e0f194f81
BUILD_IN_SOURCE 1 BUILD_IN_SOURCE 1
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
${CONFIGURE_REQUEST_PIC} ${CONFIGURE_REQUEST_PIC}
@ -593,10 +593,9 @@ if(PKG_USER-PLUMED)
list(APPEND LAMMPS_DEPS plumed_build) list(APPEND LAMMPS_DEPS plumed_build)
if(PLUMED_MODE STREQUAL "STATIC") if(PLUMED_MODE STREQUAL "STATIC")
add_definitions(-D__PLUMED_WRAPPER_CXX=1) add_definitions(-D__PLUMED_WRAPPER_CXX=1)
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/plumed/obj/kernel.o list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
"${PLUMED_INSTALL_DIR}/lib/plumed/obj/PlumedStatic.o" ${GSL_LIBRARIES} ${CMAKE_DL_LIBS})
elseif(PLUMED_MODE STREQUAL "SHARED") 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 ${CMAKE_DL_LIBS})
elseif(PLUMED_MODE STREQUAL "RUNTIME") elseif(PLUMED_MODE STREQUAL "RUNTIME")
add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so) 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}) list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})

6
lib/plumed/Install.py
View File

@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py',
# settings # settings
version = "2.4.4" version = "2.5.1"
mode = "static" mode = "static"
# help message # help message
@ -43,6 +43,7 @@ checksums = { \
'2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \ '2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \
'2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \ '2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \
'2.5.0' : '6224cd089493661e19ceacccd35cf911', \ '2.5.0' : '6224cd089493661e19ceacccd35cf911', \
'2.5.1' : 'c2a7b519e32197a120cdf47e0f194f81', \
} }
# parse and process arguments # parse and process arguments
@ -67,6 +68,7 @@ if not args.build and not args.path:
buildflag = args.build buildflag = args.build
pathflag = args.path is not None pathflag = args.path is not None
plumedpath = args.path plumedpath = args.path
mode = args.mode
homepath = fullpath('.') homepath = fullpath('.')
homedir = "%s/plumed2" % (homepath) homedir = "%s/plumed2" % (homepath)
@ -129,7 +131,7 @@ if os.path.isfile("Makefile.lammps.%s" % mode):
lines1 = open(plumedinc, 'r').readlines() lines1 = open(plumedinc, 'r').readlines()
lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines() lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines()
fp = open("Makefile.lammps", 'w') 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: for line in lines1:
fp.write(line) fp.write(line)
for line in lines2: for line in lines2: