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Added initial MolSSI Driver interface

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This commit is contained in:
Taylor Barnes
2018-05-14 14:03:28 -04:00
committed by taylor-a-barnes
parent 058d56cf5c
commit b21479e20a
18 changed files with 2027 additions and 11 deletions
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6
cmake/CMakeLists.txt
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@ -121,7 +121,7 @@ set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
PLUGIN QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK
USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
USER-LB USER-MANIFOLD USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF
USER-LB USER-MANIFOLD USER-MDI USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF
USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB
USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH
USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-PACE USER-BROWNIAN)
@ -324,8 +324,8 @@ else()
set(CUDA_REQUEST_PIC)
endif()
foreach(PKG_WITH_INCL KSPACE PYTHON MLIAP VORONOI USER-COLVARS USER-MOLFILE USER-NETCDF USER-PLUMED USER-QMMM
USER-QUIP USER-SCAFACOS USER-SMD USER-VTK KIM LATTE MESSAGE MSCG COMPRESS USER-PACE)
foreach(PKG_WITH_INCL KSPACE PYTHON MLIAP VORONOI USER-COLVARS USER-MDI USER-MOLFILE USER-NETCDF USER-PLUMED
USER-QMMM USER-QUIP USER-SCAFACOS USER-SMD USER-VTK KIM LATTE MESSAGE MSCG COMPRESS USER-PACE)
if(PKG_${PKG_WITH_INCL})
include(Packages/${PKG_WITH_INCL})
endif()

66
cmake/Modules/Packages/USER-MDI.cmake Normal file
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@ -0,0 +1,66 @@
find_package(mdi)
if(${mdi_FOUND})
set(DOWNLOAD_MDI_DEFAULT OFF)
else()
set(DOWNLOAD_MDI_DEFAULT ON)
endif()
option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an already installed one" ${DOWNLOAD_MDI_DEFAULT})
if(DOWNLOAD_MDI)
message(STATUS "MDI download requested - we will build our own")
set(mdi_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.2.7.tar.gz" CACHE STRING "URL for MDI tarball")
set(mdi_MD5 "2f3177b30ccdbd6ae28ea3bdd5fed0db" CACHE STRING "MD5 checksum for MDI tarball")
mark_as_advanced(mdi_URL)
mark_as_advanced(mdi_MD5)
set(LAMMPS_LIB_MDI_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mdi)
include(ExternalProject)
message(STATUS "Building mdi.")
ExternalProject_Add(mdi_external
URL ${mdi_URL}
URL_MD5 ${mdi_MD5}
UPDATE_COMMAND ""
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${LAMMPS_LIB_MDI_BIN_DIR}
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
-DCMAKE_INSTALL_LIBDIR=${CMAKE_INSTALL_LIBDIR}
-DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR}
-DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS}
-DENABLE_OPENMP=${ENABLE_OPENMP}
-DENABLE_XHOST=${ENABLE_XHOST}
-DBUILD_FPIC=${BUILD_FPIC}
-DENABLE_GENERIC=${ENABLE_GENERIC}
-DLIBC_INTERJECT=${LIBC_INTERJECT}
-Dlanguage=C
CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS}
-DCMAKE_CXX_FLAGS:STRING=${CMAKE_CXX_FLAGS}
-DTargetOpenMP_FIND_COMPONENTS:STRING=C;CXX)
# Link the lammps library against MDI
target_include_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/include/mdi)
target_link_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/lib/mdi)
target_link_libraries(lammps PRIVATE mdi)
# Link the lammps executable against MDI
target_include_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/include/mdi)
target_link_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/lib/mdi)
target_link_libraries(lmp PRIVATE mdi)
add_definitions(-DLMP_USER_MDI=1)
else()
find_package(mdi)
if(NOT mdi_FOUND)
message(FATAL_ERROR "MDI library not found. Help CMake to find it by setting mdi_LIBRARY and mdi_INCLUDE_DIR, or set DOWNLOAD_MDI=ON to download it")
endif()
# Link the lammps library against MDI
target_include_directories(lammps PRIVATE ${mdi_INCLUDE_DIR})
target_link_libraries(lammps PRIVATE ${mdi_LIBRARIES})
# Link the lammps executable against MDI
target_include_directories(lmp PRIVATE ${mdi_INCLUDE_DIR})
target_link_libraries(lmp PRIVATE ${mdi_LIBRARIES})
endif()