CMake configuration, RC.

CMakeLists.txt

 # 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)
 

src/CMakeLists.txt

@@ -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)

src/SOAPRC.in

+# 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@"

test/test.py

@@ -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):

test/vmdrender.py

@@ -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')