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added USER-QUIP

This commit is contained in:
Christoph Junghans 2017-07-16 21:31:57 -06:00
parent d6f05ea309
commit fa0f8a9e2a
2 changed files with 42 additions and 20 deletions
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44
cmake/CMakeLists.txt
View File

@ -47,7 +47,7 @@ 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-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP)
foreach(PKG ${PACKAGES})
option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
endforeach()
@ -71,6 +71,23 @@ pkg_depends(USER-LB MPI)
pkg_depends(USER-MISC MANYBODY)
pkg_depends(USER-PHONON KSPACE)
if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP)
enable_language(Fortran)
endif()
if(ENABLE_KOKKOS OR ENABLE_MSCG)
# starting with CMake 3.1 this is all you have to do to enforce C++11
set(CMAKE_CXX_STANDARD 11) # C++11...
set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
endif()
if(ENABLE_USER-OMP OR ENABLE_KOKKOS)
find_package(OpenMP REQUIRED)
set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
endif()
if(ENABLE_KSPACE)
find_package(FFTW3)
if(FFTW3_FOUND)
@ -95,7 +112,7 @@ if(ENABLE_KOKKOS)
list(APPEND LAMMPS_LINK_LIBS kokkos)
endif()
if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD)
if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
find_package(LAPACK REQUIRED)
list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES})
#TODO use lib/lapack
@ -151,6 +168,11 @@ if(ENABLE_USER-SMD)
include_directories(${EIGEN3_INCLUDE_DIR})
endif()
if(ENABLE_USER-QUIP)
find_package(QUIP REQUIRED)
list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
endif()
########################################################################
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################
@ -208,24 +230,6 @@ foreach(PKG ${PACKAGES})
endif()
endforeach()
if(ENABLE_REAX OR ENABLE_MEAM)
enable_language(Fortran)
endif()
if(ENABLE_KOKKOS OR ENABLE_MSCG)
# starting with CMake 3.1 this is all you have to do to enforce C++11
set(CMAKE_CXX_STANDARD 11) # C++11...
set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
endif()
if(ENABLE_USER-OMP OR ENABLE_KOKKOS)
find_package(OpenMP REQUIRED)
set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
endif()
foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
USER-MOLFILE)
if(ENABLE_${SIMPLE_LIB})

18
cmake/Modules/FindQUIP.cmake Normal file
View File

@ -0,0 +1,18 @@
# - Find quip
# Find the native QUIP libraries.
#
# QUIP_LIBRARIES - List of libraries when using fftw3.
# QUIP_FOUND - True if fftw3 found.
#
find_library(QUIP_LIBRARY NAMES quip)
set(QUIP_LIBRARIES ${QUIP_LIBRARY})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set QUIP_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(QUIP DEFAULT_MSG QUIP_LIBRARY)
mark_as_advanced(QUIP_LIBRARY)