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lammps
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finish USER-QMMM

This commit is contained in:
Christoph Junghans 2017-07-16 22:37:51 -06:00
parent 22ecd9b8d2
commit 7605f72c9a
2 changed files with 13 additions and 6 deletions
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4
cmake/CMakeLists.txt
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@ -75,7 +75,7 @@ pkg_depends(USER-LB MPI)
pkg_depends(USER-MISC MANYBODY)
pkg_depends(USER-PHONON KSPACE)
if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP)
if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM)
enable_language(Fortran)
endif()
@ -185,7 +185,7 @@ endif()
if(ENABLE_USER-QMMM)
find_package(QE REQUIRED)
include_directories(${QE_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES})
list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
endif()
########################################################################

15
cmake/Modules/FindQE.cmake
View File

@ -8,15 +8,22 @@
find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include)
find_library(QE_LIBRARY NAMES libqefft)
find_library(QECOUPLE_LIBRARY NAMES qecouple)
find_library(PW_LIBRARY NAMES pw)
find_library(QEMOD_LIBRARY NAMES qemod)
find_library(QEFFT_LIBRARY NAMES qefft)
find_library(QELA_LIBRARY NAMES qela)
find_library(CLIB_LIBRARY NAMES clib)
find_library(IOTK_LIBRARY NAMES iotk)
set(QE_LIBRARIES ${QE_LIBRARY})
set(QE_LIBRARIES ${QECOUPLE_LIBRARY} ${PW_LIBRARY} ${QEMOD_LIBRARY} ${QEFFT_LIBRARY} ${QELA_LIBRARY} ${CLIB_LIBRARY} ${IOTK_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)
find_package_handle_standard_args(QE DEFAULT_MSG QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY QE_INCLUDE_DIR)
mark_as_advanced(QE_INCLUDE_DIR QE_LIBRARY )
mark_as_advanced(QE_INCLUDE_DIR QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY)