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lammps
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started on USER-QMMM

This commit is contained in:
Christoph Junghans 2017-07-16 22:07:21 -06:00
parent 7dd5068740
commit 22ecd9b8d2
2 changed files with 30 additions and 2 deletions
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10
cmake/CMakeLists.txt
View File

@ -51,7 +51,7 @@ 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-QUIP)
USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM)
foreach(PKG ${PACKAGES})
option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
endforeach()
@ -182,6 +182,12 @@ if(ENABLE_USER-QUIP)
list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
endif()
if(ENABLE_USER-QMMM)
find_package(QE REQUIRED)
include_directories(${QE_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES})
endif()
########################################################################
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################
@ -236,7 +242,7 @@ foreach(PKG ${PACKAGES})
endforeach()
foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
USER-MOLFILE)
USER-MOLFILE USER-QMMM)
if(ENABLE_${SIMPLE_LIB})
string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}")
string(TOLOWER "${SIMPLE_LIB}" INC_DIR)

22
cmake/Modules/FindQE.cmake Normal file
View File

@ -0,0 +1,22 @@
# - Find quantum-espresso
# Find the native QE headers and libraries.
#
# QE_INCLUDE_DIRS - where to find quantum-espresso.h, etc.
# QE_LIBRARIES - List of libraries when using quantum-espresso.
# QE_FOUND - True if quantum-espresso found.
#
find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include)
find_library(QE_LIBRARY NAMES libqefft)
set(QE_LIBRARIES ${QE_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)
mark_as_advanced(QE_INCLUDE_DIR QE_LIBRARY )