add support for KSPACE (d5dcb3d3) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+13 −1

Original line number	Diff line number	Diff line
		@@ -5,6 +5,9 @@ set(SOVERSION 0)
		set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src)
		set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib)

		# Cmake modules/macros are in a subdirectory to keep this file cleaner
		set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules)

		if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS)
		#release comes with -O3 by default
		set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
		@@ -37,11 +40,20 @@ find_package(UnixCommands)

		option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)

		set(PACKAGES ASPHERE REAX)
		set(PACKAGES ASPHERE KSPACE REAX)
		foreach(PKG ${PACKAGES})
		option(ENABLE_${PKG} "Build ${PKG} Package" OFF)
		endforeach()

		if(ENABLE_KSPACE)
		find_package(FFTW3)
		if(FFTW3_FOUND)
		add_definitions(-DFFT_FFTW3)
		include_directories(${FFTW3_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES})
		endif()
		endif()

		find_package(JPEG)
		if(JPEG_FOUND)
		add_definitions(-DLAMMPS_JPEG)

cmake/Headers/style_fix.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -82,6 +82,9 @@
		#include "fix_temp_csvr.h"
		#include "fix_temp_rescale.h"
		#include "fix_tmd.h"
		#ifdef ENABLE_KSPACE
		#include "fix_tune_kspace.h"
		#endif
		#include "fix_vector.h"
		#include "fix_viscous.h"
		#include "fix_wall_harmonic.h"

cmake/Headers/style_kspace.h

+12 −0

Original line number	Diff line number	Diff line
		#include "package.h"
		#ifdef ENABLE_KSPACE
		#include "ewald.h"
		#include "ewald_disp.h"
		#include "msm.h"
		#include "msm_cg.h"
		#include "pppm.h"
		#include "pppm_cg.h"
		#include "pppm_disp.h"
		#include "pppm_disp_tip4p.h"
		#include "pppm_stagger.h"
		#include "pppm_tip4p.h"
		#endif

cmake/Headers/style_pair.h

+30 −0

Original line number	Diff line number	Diff line
		@@ -2,12 +2,25 @@
		#include "pair_beck.h"
		#include "pair_born.h"
		#include "pair_born_coul_dsf.h"
		#ifdef ENABLE_KSPACE
		#include "pair_born_coul_long.h"
		#include "pair_born_coul_msm.h"
		#endif
		#include "pair_born_coul_wolf.h"
		#include "pair_buck.h"
		#include "pair_buck_coul_cut.h"
		#ifdef ENABLE_KSPACE
		#include "pair_buck_coul_long.h"
		#include "pair_buck_coul_msm.h"
		#include "pair_buck_long_coul_long.h"
		#endif
		#include "pair_coul_cut.h"
		#include "pair_coul_debye.h"
		#include "pair_coul_dsf.h"
		#ifdef ENABLE_KSPACE
		#include "pair_coul_long.h"
		#include "pair_coul_msm.h"
		#endif
		#include "pair_coul_streitz.h"
		#include "pair_coul_wolf.h"
		#include "pair_dpd.h"
		@@ -22,14 +35,28 @@
		#include "pair_line_lj.h"
		#endif
		#include "pair_lj96_cut.h"
		#ifdef ENABLE_KSPACE
		#include "pair_lj_charmm_coul_long.h"
		#include "pair_lj_charmm_coul_msm.h"
		#include "pair_lj_charmmfsw_coul_long.h"
		#endif
		#include "pair_lj_cubic.h"
		#include "pair_lj_cut.h"
		#include "pair_lj_cut_coul_cut.h"
		#include "pair_lj_cut_coul_debye.h"
		#include "pair_lj_cut_coul_dsf.h"
		#ifdef ENABLE_KSPACE
		#include "pair_lj_cut_coul_long.h"
		#include "pair_lj_cut_coul_msm.h"
		#include "pair_lj_cut_tip4p_long.h"
		#endif
		#include "pair_lj_expand.h"
		#include "pair_lj_gromacs.h"
		#include "pair_lj_gromacs_coul_gromacs.h"
		#ifdef ENABLE_KSPACE
		#include "pair_lj_long_coul_long.h"
		#include "pair_lj_long_tip4p_long.h"
		#endif
		#include "pair_lj_smooth.h"
		#include "pair_lj_smooth_linear.h"
		#include "pair_mie_cut.h"
		@@ -42,6 +69,9 @@
		#endif
		#include "pair_soft.h"
		#include "pair_table.h"
		#ifdef ENABLE_KSPACE
		#include "pair_tip4p_long.h"
		#endif
		#ifdef ENABLE_ASPHERE
		#include "pair_tri_lj.h"
		#endif

cmake/Modules/FindFFTW3.cmake

0 → 100644

+25 −0

Original line number	Diff line number	Diff line
		# - Find fftw3
		# Find the native FFTW3 headers and libraries.
		#
		# FFTW3_INCLUDE_DIRS - where to find fftw3.h, etc.
		# FFTW3_LIBRARIES - List of libraries when using fftw3.
		# FFTW3_FOUND - True if fftw3 found.
		#

		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})

		set(FFTW3_LIBRARIES ${FFTW3_LIBRARY})
		set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR})

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE
		# if all listed variables are TRUE

		find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR)

		mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY )

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