Unverified Commit 47bf9f73 authored by Jacob Gissinger's avatar Jacob Gissinger Committed by GitHub
Browse files

Merge pull request #33 from lammps/master 

rebase
parents ed77701e 2c644c5f

cmake/CMakeLists.txt

+43 −2
Original line number Diff line number Diff line
@@ -171,8 +171,9 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR 
  USER-BOCS USER-CGDNA USER-MESO 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-MOFFF USER-MOLFILE USER-NETCDF

  USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SMD USER-SMTBQ

  USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)

  USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS

  USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK

  USER-QUIP USER-QMMM)

set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)

set(OTHER_PACKAGES CORESHELL QEQ)

foreach(PKG ${DEFAULT_PACKAGES})
@@ -528,6 +529,32 @@ if(PKG_USER-SCAFACOS) 
  include_directories(${SCAFACOS_INCLUDE_DIRS})

endif()



if(PKG_USER-PLUMED)

  find_package(GSL REQUIRED)

  option(DOWNLOAD_PLUMED "Download Plumed (instead of using the system's one)" OFF)

  if(DOWNLOAD_PLUMED)

    include(ExternalProject)

    ExternalProject_Add(plumed_build

      URL https://github.com/plumed/plumed2/releases/download/v2.4.3/plumed-src-2.4.3.tgz 

      URL_MD5 b1be7c48971627febc11c61b70767fc5

      BUILD_IN_SOURCE 1

      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> 

                                               $<$<BOOL:${BUILD_SHARED_LIBS}>:--with-pic>                                                  )

    ExternalProject_get_property(plumed_build INSTALL_DIR)

    set(PLUMED_INSTALL_DIR ${INSTALL_DIR})

    list(APPEND LAMMPS_DEPS plumed_build)

    list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/plumed/obj/kernel.o

      ${PLUMED_INSTALL_DIR}/lib/plumed/obj/PlumedStatic.o ${GSL_LIBRARIES} ${CMAKE_DL_LIBS})

    set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")

  else()

    find_package(PkgConfig REQUIRED)

    pkg_check_modules(PLUMED plumed REQUIRED)

    include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)

    list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD})

  endif()

  include_directories(${PLUMED_INCLUDE_DIRS})

endif()



if(PKG_USER-MOLFILE)

  add_library(molfile INTERFACE)

  target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
@@ -878,6 +905,20 @@ if(PKG_USER-OMP) 
    include_directories(${USER-OMP_SOURCES_DIR})

endif()



# Fix rigid/meso requires RIGID to be installed

if(PKG_USER-SDPD)

  set(USER-SDPD_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-SDPD)



  get_property(hlist GLOBAL PROPERTY FIX)

  if(NOT PKG_RIGID)

    list(REMOVE_ITEM hlist ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.h)

    list(REMOVE_ITEM LIB_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp)

  endif()

  set_property(GLOBAL PROPERTY FIX "${hlist}")



  include_directories(${USER-SDPD_SOURCES_DIR})

endif()



if(PKG_KOKKOS)

  set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)

  set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)

cmake/pkgconfig/liblammps.pc.in

+22 −2
Original line number Diff line number Diff line 
# pkg-config file for lammps

# https://people.freedesktop.org/~dbn/pkg-config-guide.html

# Usage: cc `pkg-config --cflags --libs liblammps` -o myapp myapp.c

# after you added @CMAKE_INSTALL_FULL_LIBDIR@/pkg-config to PKG_CONFIG_PATH,



# Add the directory where lammps.pc got installed to your PKG_CONFIG_PATH

# e.g. export PKG_CONFIG_PATH=@CMAKE_INSTALL_FULL_LIBDIR@/pkgconfig



# Use this on commandline with:

# c++ `pkg-config --cflags --libs lammps` -o myapp myapp.cpp



# Use this in a Makefile:

# myapp: myapp.cpp

# 	$(CC) `pkg-config --cflags --libs lammps` -o $@ $<



# Use this in autotools:

# configure.ac:

# PKG_CHECK_MODULES([LAMMPS], [lammps])

# Makefile.am:

# myapp_CFLAGS = $(LAMMPS_CFLAGS)

# myapp_LDADD = $(LAMMPS_LIBS)



# Use this in CMake:

# CMakeLists.txt:

# find_package(PkgConfig)

# pkg_check_modules(LAMMPS IMPORTED_TARGET lammps)

# target_link_libraries(<lib> PkgConfig::LAMMPS)



prefix=@CMAKE_INSTALL_PREFIX@

libdir=@CMAKE_INSTALL_FULL_LIBDIR@

includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

cmake/presets/all_off.cmake

+2 −2
Original line number Diff line number Diff line
@@ -8,12 +8,12 @@ set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVA 
                  USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO

                  USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE

                  USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB

                  USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY

                  USER-QUIP USER-REAXC USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY

                  USER-UEF USER-VTK)



set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI

                      USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE

                      USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)

                      USER-NETCDF USER-PLUMED USER-QMMM USER-QUIP USER-SMD USER-VTK)



set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})

cmake/presets/all_on.cmake

+2 −2
Original line number Diff line number Diff line
@@ -8,12 +8,12 @@ set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVA 
                  USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO

                  USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE

                  USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB

                  USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY

                  USER-QUIP USER-REAXC USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY

                  USER-UEF USER-VTK)



set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI

                      USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE

                      USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)

                      USER-NETCDF USER-PLUMED USER-QMMM USER-QUIP USER-SMD USER-VTK)



set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})

cmake/presets/manual_selection.cmake

+3 −1
Original line number Diff line number Diff line
@@ -56,11 +56,13 @@ set(PKG_USER-MOFFF OFF CACHE BOOL "" FORCE) 
set(PKG_USER-MOLFILE OFF CACHE BOOL "" FORCE)

set(PKG_USER-NETCDF OFF CACHE BOOL "" FORCE)

set(PKG_USER-OMP OFF CACHE BOOL "" FORCE)

set(PKG_USER-PHOFFOFF OFF CACHE BOOL "" FORCE)

set(PKG_USER-PHONON OFF CACHE BOOL "" FORCE)

set(PKG_USER-PLUMED OFF CACHE BOOL "" FORCE)

set(PKG_USER-QMMM OFF CACHE BOOL "" FORCE)

set(PKG_USER-QTB OFF CACHE BOOL "" FORCE)

set(PKG_USER-QUIP OFF CACHE BOOL "" FORCE)

set(PKG_USER-REAXC OFF CACHE BOOL "" FORCE)

set(PKG_USER-SDPD OFF CACHE BOOL "" FORCE)

set(PKG_USER-SMD OFF CACHE BOOL "" FORCE)

set(PKG_USER-SMTBQ OFF CACHE BOOL "" FORCE)

set(PKG_USER-SPH OFF CACHE BOOL "" FORCE)

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