Commit a184cb34 authored by Charlie Sievers's avatar Charlie Sievers
Browse files

merge master into chem_snap

parents 831c5503 6354777d

.gitignore

+1 −0
Original line number Diff line number Diff line
@@ -26,6 +26,7 @@ vgcore.* 
.vagrant

\#*#

.#*

.vscode



.DS_Store

.DS_Store?

cmake/CMakeLists.txt

+26 −11
Original line number Diff line number Diff line
@@ -36,7 +36,6 @@ get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION) 
include(PreventInSourceBuilds)



if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)

  #release comes with -O3 by default

  set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)

endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)

string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
@@ -420,7 +419,7 @@ endforeach() 
##############################################

# add lib sources of (simple) enabled packages

############################################

foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD USER-QMMM)

foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)

  if(PKG_${SIMPLE_LIB})

    string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")

    string(TOLOWER "${PKG_LIB}" PKG_LIB)
@@ -682,7 +681,7 @@ endforeach() 


get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)

include(FeatureSummary)

feature_summary(DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND)

feature_summary(DESCRIPTION "The following tools and libraries have been found and configured:" WHAT PACKAGES_FOUND)

message(STATUS "<<< Build configuration >>>

   Build type       ${CMAKE_BUILD_TYPE}

   Install path     ${CMAKE_INSTALL_PREFIX}
@@ -702,7 +701,7 @@ if (${_index} GREATER -1) 
endif()

list (FIND LANGUAGES "C" _index)

if (${_index} GREATER -1)

  message(STATUS "C Compiler ${CMAKE_C_COMPILER}

  message(STATUS "C compiler ${CMAKE_C_COMPILER}

     Type     ${CMAKE_C_COMPILER_ID}

     Version  ${CMAKE_C_COMPILER_VERSION}

     C Flags  ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
@@ -712,22 +711,22 @@ if(CMAKE_EXE_LINKER_FLAGS) 
   Executable      ${CMAKE_EXE_LINKER_FLAGS}")

endif()

if(BUILD_SHARED_LIBS)

  message(STATUS "Shared libraries  ${CMAKE_SHARED_LINKER_FLAGS}")

  message(STATUS "Shared library flags:  ${CMAKE_SHARED_LINKER_FLAGS}")

else()

  message(STATUS "Static libraries  ${CMAKE_STATIC_LINKER_FLAGS}")

  message(STATUS "Static library flags:  ${CMAKE_STATIC_LINKER_FLAGS}")

endif()

message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")

if(BUILD_MPI)

  message(STATUS "Using mpi with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")

  message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")

endif()

if(PKG_GPU)

  message(STATUS "GPU Api: ${GPU_API}")

  message(STATUS "GPU API: ${GPU_API}")

  if(GPU_API STREQUAL "CUDA")

    message(STATUS "GPU Arch: ${GPU_ARCH}")

    message(STATUS "GPU architecture: ${GPU_ARCH}")

  elseif(GPU_API STREQUAL "OPENCL")

    message(STATUS "OCL Tune: ${OCL_TUNE}")

    message(STATUS "OpenCL parameter tuning: ${OCL_TUNE}")

  endif()

  message(STATUS "GPU Precision: ${GPU_PREC}")

  message(STATUS "GPU precision: ${GPU_PREC}")

endif()

if(PKG_KOKKOS)

  message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
@@ -739,4 +738,20 @@ if(PKG_KSPACE) 
  else()

    message(STATUS "Using double precision FFTs")

  endif()

  if(FFT_FFTW_THREADS OR FFT_MKL_THREADS)

    message(STATUS "Using threaded FFTs")

  else()

    message(STATUS "Using non-threaded FFTs")

  endif()

  if(PKG_KOKKOS)

    if(KOKKOS_ENABLE_CUDA)

      if (${FFT} STREQUAL "KISS")

        message(STATUS "Kokkos FFT: KISS")

      else()

        message(STATUS "Kokkos FFT: cuFFT")

      endif()

    else()

      message(STATUS "Kokkos FFT: ${FFT}")

    endif()

  endif()

endif()

cmake/Modules/FindFFTW3.cmake

+9 −7
Original line number Diff line number Diff line 
# - Find fftw3

# Find the native FFTW3 headers and libraries.

# Find the native double precision FFTW3 headers and libraries.

#

#  FFTW3_INCLUDE_DIRS  - where to find fftw3.h, etc.

#  FFTW3_LIBRARIES     - List of libraries when using fftw3.

#  FFTW3_OMP_LIBRARIES - List of libraries when using fftw3.

#  FFTW3_FOUND         - True if fftw3 found.

#
@@ -10,11 +11,12 @@ find_package(PkgConfig) 


pkg_check_modules(PC_FFTW3 fftw3)

find_path(FFTW3_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3_INCLUDE_DIRS})



find_library(FFTW3_LIBRARY NAMES fftw3 HINTS ${PC_FFTW3_LIBRARY_DIRS})

find_library(FFTW3_OMP_LIBRARY NAMES fftw3_omp HINTS ${PC_FFTW3_LIBRARY_DIRS})



set(FFTW3_LIBRARIES ${FFTW3_LIBRARY})

set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR})

set(FFTW3_LIBRARIES ${FFTW3_LIBRARY})

set(FFTW3_OMP_LIBRARIES ${FFTW3_OMP_LIBRARY})



include(FindPackageHandleStandardArgs)

# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE
@@ -22,4 +24,4 @@ include(FindPackageHandleStandardArgs) 


find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR)



mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY )
 
mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY FFTW3_OMP_LIBRARY)

cmake/Modules/FindFFTW3F.cmake

+6 −5
Original line number Diff line number Diff line 
# - Find fftw3f

# Find the native FFTW3F headers and libraries.

# Find the native single precision FFTW3 headers and libraries.

#

#  FFTW3F_INCLUDE_DIRS - where to find fftw3f.h, etc.

#  FFTW3F_LIBRARIES    - List of libraries when using fftw3f.

#  FFTW3F_OMP_LIBRARIES - List of libraries when using fftw3.

#  FFTW3F_FOUND        - True if fftw3f found.

#
@@ -10,11 +10,12 @@ find_package(PkgConfig) 


pkg_check_modules(PC_FFTW3F fftw3f)

find_path(FFTW3F_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3F_INCLUDE_DIRS})



find_library(FFTW3F_LIBRARY NAMES fftw3f HINTS ${PC_FFTW3F_LIBRARY_DIRS})

find_library(FFTW3F_OMP_LIBRARY NAMES fftw3f_omp HINTS ${PC_FFTW3F_LIBRARY_DIRS})



set(FFTW3F_LIBRARIES ${FFTW3F_LIBRARY})

set(FFTW3F_INCLUDE_DIRS ${FFTW3F_INCLUDE_DIR})

set(FFTW3F_LIBRARIES ${FFTW3F_LIBRARY})

set(FFTW3F_OMP_LIBRARIES ${FFTW3F_OMP_LIBRARY})



include(FindPackageHandleStandardArgs)

# handle the QUIETLY and REQUIRED arguments and set FFTW3F_FOUND to TRUE

cmake/Modules/FindQE.cmake

deleted100644 → 0
+0 −29
Original line number Diff line number Diff line 
# - 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(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 ${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 QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY QE_INCLUDE_DIR)



mark_as_advanced(QE_INCLUDE_DIR QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY)

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