Commit b1802758 authored by Carl Poelking's avatar Carl Poelking
Browse files

CMake configuration, RC.

parent ec50a937
# CONFIGURE CMAKE
message("CMake version: ${CMAKE_VERSION}")
cmake_minimum_required(VERSION 2.8.3)
set(CMAKE_INSTALL_PREFIX ${CMAKE_SOURCE_DIR})
set(LOCAL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/soap)
set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
# BUILD OPTIONS
set(CMAKE_CXX_STANDARD 11)
option(BUILD_SHARED_LIBS "Build shared libs" ON)
if(${CMAKE_VERSION} VERSION_GREATER 3.1)
message("Setting C++ standard 11 (CMake version > 3.1)")
set(CMAKE_CXX_STANDARD 11)
else(${CMAKE_VERSION} VERSION_GREATER 3.1)
message("Setting C++ standard 11 (CMake version <= 3.1)")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -std=c++11")
endif(${CMAKE_VERSION} VERSION_GREATER 3.1)
# LOCAL PACKAGES
#set(BOOST_ROOT "/home/cp605/packages/install_boost/boost_1_60_0/libboost")
#set(ESPP_ROOT "/home/cp605/nomad/espressopp")
#set(ESPP_LIBRARIES ${ESPP_ROOT}/_espressopp.so)
#include_directories(${ESPP_INCLUDE_DIRS})
# ...
# FIND PACKAGES
find_package(PythonLibs)
include_directories(${PYTHON_INCLUDE_DIRS})
if(DEFINED ENV{BOOST_ROOT})
message("-- BOOST_ROOT is set: $ENV{BOOST_ROOT}")
else(DEFINED ENV{BOOST_ROOT})
message("-- Note: BOOST_ROOT not set.")
endif(DEFINED ENV{BOOST_ROOT})
find_package(Boost COMPONENTS python mpi filesystem serialization)
include_directories(${Boost_INCLUDE_DIRS})
find_package(MPI REQUIRED)
include_directories(${MPI_INCLUDE_PATH})
find_package(FFTW3 REQUIRED)
include_directories(${FFTW3_INCLUDES})
find_package(GSL REQUIRED)
include_directories(${GSL_INCLUDE_DIRS})
#link_libraries(${ESPP_LIBRARIES} ${Boost_LIBRARIES} ${PYTHON_LIBRARIES} ${MPI_LIBRARIES} ${FFTW3_LIBRARIES})
set(SOAPXX_LINK_LIBRARIES ${Boost_LIBRARIES} ${PYTHON_LIBRARIES} ${MPI_LIBRARIES} ${GSL_LIBRARIES})
# SOME FRIENDLY MESSAGING
# SUMMARIZE INCLUDES & LIBS
get_property(local_dirs DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} PROPERTY INCLUDE_DIRECTORIES)
get_property(local_libs DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} PROPERTY LINK_LIBRARIES)
get_property(local_libs DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} PROPERTY SOAPXX_LINK_LIBRARIES)
message(STATUS "Include directories: ")
foreach(dir ${local_dirs})
......@@ -45,9 +51,6 @@ foreach(lib ${local_dirs})
message(STATUS " o ${lib}")
endforeach()
#message(STATUS "Espresso++ lib: ")
#message(STATUS " o ${ESPP_LIBRARIES}")
# SUBDIRECTORIES
add_subdirectory(src)
......@@ -4,8 +4,10 @@ add_library(_soapxx ${LOCAL_SOURCES})
target_link_libraries(_soapxx ${Boost_LIBRARIES} ${PYTHON_LIBRARIES} ${MPI_LIBRARIES} ${GSL_LIBRARIES})
set_target_properties(_soapxx PROPERTIES PREFIX "" SUFFIX ".so" LIBRARY_OUTPUT_DIRECTORY .)
configure_file(SOAPRC.in SOAPRC @ONLY)
install(TARGETS _soapxx LIBRARY DESTINATION ${LOCAL_INSTALL_DIR})
install(FILES __init__.py DESTINATION ${LOCAL_INSTALL_DIR})
install(FILES __init__.py ${CMAKE_CURRENT_BINARY_DIR}/SOAPRC DESTINATION ${LOCAL_INSTALL_DIR})
#install(DIRECTORY linalg DESTINATION ${LOCAL_INSTALL_DIR})
add_subdirectory(linalg)
......
# TEST FOR CSH
set is_csh = 101
test "$is_csh" = 101 && goto CSH
# BASH
export PYTHONPATH="${PYTHONPATH}:@CMAKE_INSTALL_PREFIX@"
# CSH/TCSH
CSH:
setenv PYTHONPATH="${PYTHONPATH}:@CMAKE_INSTALL_PREFIX@"
......@@ -22,7 +22,7 @@ element_mass = {
ase_config_list = soap.tools.ase_load_all('configs')
for config in ase_config_list:
print config.config_file
config = ase_config_list[4]
config = ase_config_list[1]
osio << config.atoms << endl
sigma = 0.5
......@@ -70,14 +70,14 @@ spectrum.save("test_serialization/%s.spectrum.arch" % structure.label)
spectrum.save("test_invert/%s.spectrum.arch" % structure.label)
spectrum.writeDensity(1, "C", "")
spectrum.writePowerDensity(1, "C", "g", "c")
#spectrum.writeDensityOnGrid(1, "C", "")
spectrum.writePowerDensity(1, "C", "", "")
spectrum.writeDensityOnGrid(1, "C", "")
#spectrum.writeDensityOnGridInverse(1, "C", "g", "c")
# INVERSION
basis = spectrum.basis
center = spectrum.getAtomic(1, "C").getCenter()
xnkl = spectrum.getAtomic(1, "C").getPower("g", "c").array
xnkl = spectrum.getAtomic(1, "C").getPower("", "").array
ofs = open('density.power.python.coeff', 'w')
for n in range(basis.N):
......
......@@ -2,6 +2,7 @@
from __pyosshell__ import *
from vmdtools import *
VMDEXE = '/home/cp605/packages/install_vmd/vmd/bin/vmd'
TCL = 'vmdsetup.tcl'
cube = 'density.expanded.cube'
......@@ -39,8 +40,7 @@ ofs.write('color Name N iceblue\n')
#ofs.write('render Tachyon f75\n')
#ofs.write('exit\n')
ofs.close()
os.system('/usr/local/bin/vmd -e %s' % TCL)
os.system('%s -e %s' % (VMDEXE, TCL))
#os.system('/sw/linux/vmd-1.8.7/lib/vmd/tachyon_LINUXAMD64 -aasamples 12 %s -res %d %d -format TARGA -o %s.tga' % ('z75', res_x, res_y, 'z75'))
#os.system('/sw/linux/vmd-1.8.7/lib/vmd/tachyon_LINUXAMD64 -aasamples 12 %s -res %d %d -format TARGA -o %s.tga' % ('f75', res_x, res_y, 'f75'))
#os.system('convert z75.tga z75.png')
......
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