mirror of https://github.com/triqs/dft_tools
WIP
This commit is contained in:
Olivier Parcollet
parent
d7d720141e
commit
ae548d48da
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@ -2,45 +2,49 @@
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set (DFT_TOOLS_VERSION "1.5")
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set (DFT_TOOLS_RELEASE "1.5.0")
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# Append triqs installed files to the cmake load path
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list(APPEND CMAKE_MODULE_PATH ${TRIQS_PATH}/share/triqs/cmake)
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# Default to Release build type
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if(NOT CMAKE_BUILD_TYPE)
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set(CMAKE_BUILD_TYPE Release CACHE STRING "Type of build" FORCE)
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endif()
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message( STATUS "-------- BUILD-TYPE: ${CMAKE_BUILD_TYPE} -------------")
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# start configuration
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# start configuration
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cmake_minimum_required(VERSION 2.8)
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project(dft_tools CXX Fortran)
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set(CMAKE_BUILD_TYPE Release)
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enable_testing()
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# Load TRIQS, including all predefined variables from TRIQS installation
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find_package(TRIQS REQUIRED)
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# Use shared libraries
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set(BUILD_SHARED_LIBS ON)
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# Load TRIQS and Cpp2Py
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find_package(TRIQS 1.5 EXACT REQUIRED)
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find_package(Cpp2Py REQUIRED)
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# Check that versions are compatible
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if(NOT DFT_TOOLS_VERSION EQUAL TRIQS_VERSION)
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message(FATAL_ERROR "The application version is not compatible with the TRIQS library (TRIQS library version: ${TRIQS_VERSION} while this application version: ${DFT_TOOLS_VERSION})")
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endif()
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if (NOT ${TRIQS_WITH_PYTHON_SUPPORT})
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MESSAGE(FATAL_ERROR "dft_tools require Python support in TRIQS")
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endif()
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# Get hash
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triqs_get_git_hash(${CMAKE_SOURCE_DIR} "DFT_TOOLS")
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if(${GIT_RESULT} EQUAL 0)
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message(STATUS "Hash: ${DFT_TOOLS_GIT_HASH}")
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endif(${GIT_RESULT} EQUAL 0)
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# Default Install directory to TRIQS_ROOT if not given. Checks an absolute name is given.
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if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT OR (NOT IS_ABSOLUTE ${CMAKE_INSTALL_PREFIX}))
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message(STATUS " No install prefix given (or invalid). Defaulting to TRIQS_ROOT")
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set(CMAKE_INSTALL_PREFIX ${TRIQS_ROOT} CACHE PATH "default install path" FORCE)
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endif()
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message(STATUS "-------- CMAKE_INSTALL_PREFIX: ${CMAKE_INSTALL_PREFIX} -------------")
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# We want to be installed in the TRIQS tree
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set(CMAKE_INSTALL_PREFIX ${TRIQS_PATH})
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# Macro defined in TRIQS which picks the hash of repo.
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triqs_get_git_hash_of_source_dir(DFT_TOOLS_GIT_HASH)
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message(STATUS "Git hash: ${DFT_TOOLS_GIT_HASH}")
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add_subdirectory(fortran/dmftproj)
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# Add the compiling options (-D... ) for C++
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message(STATUS "TRIQS : Adding compilation flags detected by the library (C++11/14, libc++, etc...) ")
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add_definitions(${TRIQS_CXX_DEFINITIONS})
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add_subdirectory(c++)
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add_subdirectory(python)
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add_subdirectory(shells)
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add_subdirectory(test)
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option(BUILD_DOC "Build documentation" OFF)
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if(${BUILD_DOC})
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if(NOT TRIQS_WITH_DOCUMENTATION)
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@ -1,7 +1,6 @@
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# Linking and include info
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add_library(atm_c dos_tetra3d.hpp dos_tetra3d.cpp argsort.hpp argsort.cpp)
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set_target_properties(atm_c PROPERTIES LINKER_LANGUAGE CXX)
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include_directories(${CMAKE_CURRENT_SOURCE_DIR}/c++/plovasp/atm ${TRIQS_INCLUDE_ALL})
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target_link_libraries(atm_c triqs)
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target_compile_options(atm_c PRIVATE -std=c++14)
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install(TARGETS atm_c DESTINATION lib)
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@ -1,24 +1,13 @@
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find_package(TriqsTest)
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enable_testing()
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# Linking and include info
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#add_library(atm_c dos_tetra3d.hpp dos_tetra3d.cpp argsort.h argsort.c)
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#set_target_properties(atm_c PROPERTIES LINKER_LANGUAGE CXX)
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#include_directories(${CMAKE_CURRENT_SOURCE_DIR}/c++/plovasp/atm ${TRIQS_INCLUDE_ALL})
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FILE(GLOB TestList RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.cpp)
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FOREACH( TestName1 ${TestList} )
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STRING(REPLACE ".cpp" "" TestName ${TestName1})
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add_executable( ${TestName} ${CMAKE_CURRENT_SOURCE_DIR}/${TestName}.cpp )
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target_link_libraries( ${TestName} atm_c ${TRIQS_LIBRARY_ALL} )
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add_executable( ${TestName} ${TestName}.cpp )
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target_link_libraries( ${TestName} atm_c triqs)
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triqs_set_rpath_for_target( ${TestName} )
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triqs_add_cpp_test( ${TestName} )
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if (TESTS_C_WITH_VALGRIND)
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add_test ( ${TestName}_valgrind valgrind --error-exitcode=1 ${CMAKE_CURRENT_BINARY_DIR}/${TestName})
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endif()
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add_test(NAME ${TestName} COMMAND ${CMAKE_CURRENT_BINARY_DIR}/${t})
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ENDFOREACH( TestName1 ${TestList} )
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#add_executable(test_atm test2py.cpp)
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#target_link_libraries(test_atm atm_c)
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#add_subdirectory(test)
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@ -6,7 +6,7 @@ set(SOURCES modules.f dmftproj.f readcomline.f set_ang_trans.f setsym.f
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# The main target and what to link with...
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add_executable(dmftproj ${SOURCES})
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target_link_libraries(dmftproj ${TRIQS_LIBRARY_LAPACK})
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target_link_libraries(dmftproj "-framework Accelerate") #${TRIQS_LIBRARY_LAPACK})
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# where to install
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install (TARGETS dmftproj DESTINATION bin)
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@ -1,16 +1,18 @@
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# where will the python end up in triqs?
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set(python_destination pytriqs/applications/dft)
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set(PYTHON_LIB_DEST ${CPP2PY_PYTHON_LIB_DEST_ROOT}/pytriqs/cthyb)
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# site_customize for build
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set(package_name "pytriqs.applications")
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configure_file(${CMAKE_SOURCE_DIR}/cmake/sitecustomize.py ${CMAKE_CURRENT_BINARY_DIR}/sitecustomize.py @ONLY)
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# make a local pytriqs copy
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triqs_prepare_local_pytriqs(${python_destination})
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# VASP converter
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add_subdirectory(converters/plovasp)
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# add version file
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configure_file(version.py.in version.py)
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install(FILES ${CMAKE_CURRENT_BINARY_DIR}/version.py DESTINATION ${TRIQS_PYTHON_LIB_DEST_ROOT}/${python_destination})
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configure_file(version.py.in version.py @ONLY)
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install(FILES ${CMAKE_CURRENT_BINARY_DIR}/version.py DESTINATION ${PYTHON_LIB_DEST})
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@ -1,11 +1,13 @@
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set(python_destination pytriqs/applications/dft/converters/plovasp)
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include_directories(${CMAKE_CURRENT_SOURCE_DIR} ${TRIQS_INCLUDE_ALL})
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triqs_python_extension(atm ${python_destination})
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target_link_libraries(atm atm_c ${TRIQS_LIBRARY_ALL})
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triqs_set_rpath_for_target(atm)
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add_cpp2py_module(atm)
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target_link_libraries(atm atm_c triqs)
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#triqs_set_rpath_for_target(atm)
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target_compile_options(atm PRIVATE -std=c++14)
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# This we need in order for tests to work
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add_custom_command(TARGET atm POST_BUILD COMMAND ln -fs ${CMAKE_CURRENT_BINARY_DIR}/${CMAKE_PROJECT_NAME}/atm.so ${CMAKE_BINARY_DIR}/python/dft/converters/plovasp)
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#add_custom_command(TARGET atm POST_BUILD COMMAND ln -fs ${CMAKE_CURRENT_BINARY_DIR}/${CMAKE_PROJECT_NAME}/atm.so ${CMAKE_BINARY_DIR}/python/dft/converters/plovasp)
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install (TARGETS atm DESTINATION ${PYTHON_LIB_DEST})
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install (TARGETS atm DESTINATION ${TRIQS_PYTHON_LIB_DEST_ROOT}/${python_destination})
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@ -1,6 +1,6 @@
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# Generated automatically using the command :
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# c++2py.py -m atm -o atm --moduledoc "Analytical Tetrahedron Method for DOS" ../../../c++/plovasp/atm/dos_tetra3d.hpp
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from wrap_generator import *
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from cpp2py.wrap_generator import *
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# The module
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module = module_(full_name = "atm", doc = "Analytical Tetrahedron Method for calculating DOS", app_name = "atm")
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@ -1,20 +1,19 @@
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# load triqs helper to set up tests
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find_package(TriqsTest)
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# Copy h5 files to binary dir
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FILE(GLOB all_h5_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.h5)
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file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/${all_h5_files} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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# Copy other files
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FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk LaVO3-Pnma_hr.dat LaVO3-Pnma.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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triqs_add_python_test(wien2k_convert)
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triqs_add_python_test(hk_convert)
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triqs_add_python_test(w90_convert)
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triqs_add_python_test(sumkdft_basic)
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triqs_add_python_test(srvo3_Gloc)
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triqs_add_python_test(srvo3_transp)
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triqs_add_python_test(sigma_from_file)
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triqs_add_python_test(blockstructure)
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# List all tests
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set(all_tests wien2k_convert hk_convert w90_convert sumkdft_basic srvo3_Gloc srvo3_transp sigma_from_file blockstructure)
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foreach(t ${all_tests})
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add_test(NAME ${t} COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/${t}.py)
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endforeach()
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# Set the PythonPath : put the build dir first (in case there is an installed version).
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set_property(TEST ${all_tests} PROPERTY ENVIRONMENT PYTHONPATH=${CMAKE_BINARY_DIR}/python:$ENV{PYTHONPATH} )
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# VASP converter tests
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add_subdirectory(plovasp)
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