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mirror of https://github.com/triqs/dft_tools synced 2024-12-04 19:43:38 +01:00

Merge branch '_wip_cmake' into unstable

This commit is contained in:
Manuel 2018-01-22 19:03:35 -05:00
commit f9cc1b082c
35 changed files with 141 additions and 123 deletions

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@ -2,45 +2,62 @@
set (DFT_TOOLS_VERSION "1.5")
set (DFT_TOOLS_RELEASE "1.5.0")
# Append triqs installed files to the cmake load path
list(APPEND CMAKE_MODULE_PATH ${TRIQS_PATH}/share/triqs/cmake)
# Default to Release build type
if(NOT CMAKE_BUILD_TYPE)
set(CMAKE_BUILD_TYPE Release CACHE STRING "Type of build" FORCE)
endif()
message( STATUS "-------- BUILD-TYPE: ${CMAKE_BUILD_TYPE} -------------")
# start configuration
# start configuration
cmake_minimum_required(VERSION 2.8)
project(dft_tools CXX Fortran)
set(CMAKE_BUILD_TYPE Release)
enable_testing()
# Load TRIQS, including all predefined variables from TRIQS installation
find_package(TRIQS REQUIRED)
# Use shared libraries
set(BUILD_SHARED_LIBS ON)
# Load TRIQS and Cpp2Py
find_package(TRIQS 1.5 EXACT REQUIRED)
find_package(Cpp2Py REQUIRED)
# Check that versions are compatible
if(NOT DFT_TOOLS_VERSION EQUAL TRIQS_VERSION)
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})")
endif()
if (NOT ${TRIQS_WITH_PYTHON_SUPPORT})
MESSAGE(FATAL_ERROR "dft_tools require Python support in TRIQS")
endif()
# Get hash
triqs_get_git_hash(${CMAKE_SOURCE_DIR} "DFT_TOOLS")
if(${GIT_RESULT} EQUAL 0)
message(STATUS "Hash: ${DFT_TOOLS_GIT_HASH}")
endif(${GIT_RESULT} EQUAL 0)
# Default Install directory to TRIQS_ROOT if not given. Checks an absolute name is given.
if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT OR (NOT IS_ABSOLUTE ${CMAKE_INSTALL_PREFIX}))
message(STATUS " No install prefix given (or invalid). Defaulting to TRIQS_ROOT")
set(CMAKE_INSTALL_PREFIX ${TRIQS_ROOT} CACHE PATH "default install path" FORCE)
endif()
message(STATUS "-------- CMAKE_INSTALL_PREFIX: ${CMAKE_INSTALL_PREFIX} -------------")
# We want to be installed in the TRIQS tree
set(CMAKE_INSTALL_PREFIX ${TRIQS_PATH})
# Macro defined in TRIQS which picks the hash of repo.
triqs_get_git_hash_of_source_dir(DFT_TOOLS_GIT_HASH)
message(STATUS "Git hash: ${DFT_TOOLS_GIT_HASH}")
add_subdirectory(fortran/dmftproj)
# Add the compiling options (-D... ) for C++
message(STATUS "TRIQS : Adding compilation flags detected by the library (C++11/14, libc++, etc...) ")
add_definitions(${TRIQS_CXX_DEFINITIONS})
add_subdirectory(c++)
add_subdirectory(python)
add_subdirectory(shells)
add_subdirectory(test)
#------------------------
# tests
#------------------------
enable_testing()
option(Build_Tests "Build the tests of the library " ON)
if (Build_Tests)
message(STATUS "-------- Preparing tests -------------")
add_subdirectory(test)
endif()
#------------------------
# Documentation
#------------------------
option(BUILD_DOC "Build documentation" OFF)
if(${BUILD_DOC})
if(NOT TRIQS_WITH_DOCUMENTATION)

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@ -1,7 +1,6 @@
# Linking and include info
add_library(atm_c dos_tetra3d.hpp dos_tetra3d.cpp argsort.hpp argsort.cpp)
set_target_properties(atm_c PROPERTIES LINKER_LANGUAGE CXX)
include_directories(${CMAKE_CURRENT_SOURCE_DIR}/c++/plovasp/atm ${TRIQS_INCLUDE_ALL})
target_link_libraries(atm_c triqs)
target_compile_options(atm_c PRIVATE -std=c++17)
install(TARGETS atm_c DESTINATION lib)

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@ -1,24 +1,13 @@
find_package(TriqsTest)
enable_testing()
# Linking and include info
#add_library(atm_c dos_tetra3d.hpp dos_tetra3d.cpp argsort.h argsort.c)
#set_target_properties(atm_c PROPERTIES LINKER_LANGUAGE CXX)
#include_directories(${CMAKE_CURRENT_SOURCE_DIR}/c++/plovasp/atm ${TRIQS_INCLUDE_ALL})
FILE(GLOB TestList RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.cpp)
FOREACH( TestName1 ${TestList} )
STRING(REPLACE ".cpp" "" TestName ${TestName1})
add_executable( ${TestName} ${CMAKE_CURRENT_SOURCE_DIR}/${TestName}.cpp )
target_link_libraries( ${TestName} atm_c ${TRIQS_LIBRARY_ALL} )
add_executable( ${TestName} ${TestName}.cpp )
target_link_libraries( ${TestName} atm_c triqs)
triqs_set_rpath_for_target( ${TestName} )
triqs_add_cpp_test( ${TestName} )
if (TESTS_C_WITH_VALGRIND)
add_test ( ${TestName}_valgrind valgrind --error-exitcode=1 ${CMAKE_CURRENT_BINARY_DIR}/${TestName})
endif()
add_test(NAME ${TestName} COMMAND ${CMAKE_CURRENT_BINARY_DIR}/${t})
ENDFOREACH( TestName1 ${TestList} )
#add_executable(test_atm test2py.cpp)
#target_link_libraries(test_atm atm_c)
#add_subdirectory(test)

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@ -6,7 +6,8 @@ set(SOURCES modules.f dmftproj.f readcomline.f set_ang_trans.f setsym.f
# The main target and what to link with...
add_executable(dmftproj ${SOURCES})
target_link_libraries(dmftproj ${TRIQS_LIBRARY_LAPACK})
find_package(LAPACK)
target_link_libraries(dmftproj ${LAPACK_LIBRARIES})
# where to install
install (TARGETS dmftproj DESTINATION bin)

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@ -1,16 +1,25 @@
# where will the python end up in triqs?
set(python_destination pytriqs/applications/dft)
set(PYTHON_LIB_DEST ${CPP2PY_PYTHON_LIB_DEST_ROOT}/pytriqs/cthyb)
# site_customize for build
set(package_name "pytriqs.applications")
configure_file(${CMAKE_SOURCE_DIR}/cmake/sitecustomize.py ${CMAKE_CURRENT_BINARY_DIR}/sitecustomize.py @ONLY)
# make a local pytriqs copy
triqs_prepare_local_pytriqs(${python_destination})
# Create a temporary copy of the python modules so that we can run before installation with the test
FILE(GLOB_RECURSE all_py_files RELATIVE ${CMAKE_SOURCE_DIR}/python *.py )
foreach(f ${all_py_files})
configure_file(${f} ${f} COPYONLY)
endforeach()
#configure_file(${CMAKE_SOURCE_DIR}/cmake/sitecustomize.py ${CMAKE_CURRENT_BINARY_DIR}/sitecustomize.py @ONLY)
# VASP converter
add_subdirectory(converters/plovasp)
# add version file
configure_file(version.py.in version.py)
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/version.py DESTINATION ${TRIQS_PYTHON_LIB_DEST_ROOT}/${python_destination})
configure_file(version.py.in version.py @ONLY)
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/version.py DESTINATION ${PYTHON_LIB_DEST})

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@ -19,10 +19,8 @@
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
##########################################################################
from pytriqs.cmake_info import hdf5_command_path
import pytriqs.utility.mpi as mpi
class ConverterTools:
def __init__(self):
@ -73,7 +71,7 @@ class ConverterTools:
mpi.report("Repacking the file %s" % self.hdf_file)
retcode = subprocess.call(
[hdf5_command_path + "/h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"])
["h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"])
if retcode != 0:
mpi.report("h5repack failed!")
else:

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@ -1,11 +1,14 @@
set(python_destination pytriqs/applications/dft/converters/plovasp)
include_directories(${CMAKE_CURRENT_SOURCE_DIR} ${TRIQS_INCLUDE_ALL})
triqs_python_extension(atm ${python_destination})
target_link_libraries(atm atm_c ${TRIQS_LIBRARY_ALL})
triqs_set_rpath_for_target(atm)
add_cpp2py_module(atm)
target_link_libraries(atm atm_c triqs)
#triqs_set_rpath_for_target(atm)
target_compile_options(atm PRIVATE -std=c++17)
target_include_directories(atm PRIVATE ${CMAKE_SOURCE_DIR}/c++)
# This we need in order for tests to work
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)
#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)
install (TARGETS atm DESTINATION ${PYTHON_LIB_DEST})
install (TARGETS atm DESTINATION ${TRIQS_PYTHON_LIB_DEST_ROOT}/${python_destination})

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@ -1,6 +1,6 @@
# Generated automatically using the command :
# c++2py.py -m atm -o atm --moduledoc "Analytical Tetrahedron Method for DOS" ../../../c++/plovasp/atm/dos_tetra3d.hpp
from wrap_generator import *
from cpp2py.wrap_generator import *
# The module
module = module_(full_name = "atm", doc = "Analytical Tetrahedron Method for calculating DOS", app_name = "atm")
@ -8,11 +8,11 @@ module = module_(full_name = "atm", doc = "Analytical Tetrahedron Method for cal
# All the triqs C++/Python modules
# Add here all includes beyond what is automatically included by the triqs modules
module.add_include("../../../c++/plovasp/atm/dos_tetra3d.hpp")
module.add_include("plovasp/atm/dos_tetra3d.hpp")
# Add here anything to add in the C++ code at the start, e.g. namespace using
module.add_preamble("""
#include <triqs/python_tools/converters/arrays.hpp>
#include <triqs/cpp2py_converters/arrays.hpp>
""")
module.add_function ("array_view<double,2> dos_tetra_weights_3d (array_view<double,1> eigk, double en, array_view<long,2> itt)", doc = """DOS of a band by analytical tetrahedron method\n\n Returns corner weights for all tetrahedra for a given band and real energy.""")

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@ -1,20 +1,19 @@
# load triqs helper to set up tests
find_package(TriqsTest)
# Copy h5 files to binary dir
FILE(GLOB all_h5_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.h5)
file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/${all_h5_files} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
# Copy other files
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})
triqs_add_python_test(wien2k_convert)
triqs_add_python_test(hk_convert)
triqs_add_python_test(w90_convert)
triqs_add_python_test(sumkdft_basic)
triqs_add_python_test(srvo3_Gloc)
triqs_add_python_test(srvo3_transp)
triqs_add_python_test(sigma_from_file)
triqs_add_python_test(blockstructure)
# List all tests
set(all_tests wien2k_convert hk_convert w90_convert sumkdft_basic srvo3_Gloc srvo3_transp sigma_from_file blockstructure)
foreach(t ${all_tests})
add_test(NAME ${t} COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/${t}.py)
endforeach()
# Set the PythonPath : put the build dir first (in case there is an installed version).
set_property(TEST ${all_tests} PROPERTY ENVIRONMENT PYTHONPATH=${CMAKE_BINARY_DIR}/python:$ENV{PYTHONPATH} )
# VASP converter tests
add_subdirectory(plovasp)

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@ -1,8 +1,8 @@
from pytriqs.applications.dft.sumk_dft import *
from sumk_dft import *
from pytriqs.utility.h5diff import h5diff
from pytriqs.gf import *
from pytriqs.utility.comparison_tests import assert_block_gfs_are_close
from pytriqs.applications.dft import BlockStructure
from block_structure import BlockStructure
SK = SumkDFT('blockstructure.in.h5',use_dft_blocks=True)

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@ -21,11 +21,12 @@
################################################################################
from pytriqs.applications.dft.converters import *
from pytriqs.archive import *
from pytriqs.utility.h5diff import h5diff
import pytriqs.utility.mpi as mpi
from converters import *
Converter = HkConverter(filename='hk_convert_hamiltonian.hk',hdf_filename='hk_convert.out.h5')
Converter.convert_dft_input()

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@ -1,5 +1,5 @@
# load triqs helper to set up tests
set(TestSuites
set(all_tests
inpconf
# plocar_io
plotools
@ -8,10 +8,11 @@ set(TestSuites
vaspio
atm)
FILE(COPY ${TestSuites} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
FILE(COPY ${all_tests} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
FILE(COPY run_suite.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
foreach(test_suite ${TestSuites})
add_test(${test_suite}
${PythonBuildExecutable} run_suite.py ${test_suite})
endforeach(test_suite ${TestSuites})
foreach(t ${all_tests})
add_test(NAME ${t} COMMAND python run_suite.py ${t})
endforeach()
set_property(TEST ${all_tests} PROPERTY ENVIRONMENT PYTHONPATH=${CMAKE_BINARY_DIR}/python:$ENV{PYTHONPATH} )

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@ -2,7 +2,7 @@
import os
import numpy as np
from pytriqs.applications.dft.converters.plovasp.atm import dos_tetra_weights_3d
from converters.plovasp.atm import dos_tetra_weights_3d
import mytest
################################################################################

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import arraytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.inpconf import ConfigParameters
################################################################################
#

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import arraytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.inpconf import ConfigParameters
################################################################################
#

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import arraytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.inpconf import ConfigParameters
################################################################################
#

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import arraytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.inpconf import ConfigParameters
################################################################################
#

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import arraytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.inpconf import ConfigParameters
################################################################################
#

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import arraytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.inpconf import ConfigParameters
################################################################################
#

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@ -1,8 +1,8 @@
import pytriqs.applications.dft.converters.plovasp.vaspio
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from pytriqs.applications.dft.converters.plovasp.plotools import check_data_consistency
from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
import converters.plovasp.vaspio
from converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.plotools import check_data_consistency
from converters.plovasp.elstruct import ElectronicStructure
import mytest
################################################################################

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@ -4,9 +4,9 @@ import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
from converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.proj_shell import ProjectorShell
from converters.plovasp.proj_group import ProjectorGroup
import mytest
################################################################################

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@ -4,11 +4,11 @@ import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
from converters.plovasp.vaspio import VaspData
from converters.plovasp.elstruct import ElectronicStructure
from converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.proj_shell import ProjectorShell
from converters.plovasp.proj_group import ProjectorGroup
from pytriqs.archive import HDFArchive
import mytest

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@ -4,11 +4,11 @@ import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
from converters.plovasp.vaspio import VaspData
from converters.plovasp.elstruct import ElectronicStructure
from converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.proj_shell import ProjectorShell
from converters.plovasp.proj_group import ProjectorGroup
import mytest
################################################################################

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@ -4,11 +4,11 @@ import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
from converters.plovasp.vaspio import VaspData
from converters.plovasp.elstruct import ElectronicStructure
from converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.proj_shell import ProjectorShell
from converters.plovasp.proj_group import ProjectorGroup
from pytriqs.archive import HDFArchive
import mytest

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@ -4,11 +4,11 @@ import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
from converters.plovasp.vaspio import VaspData
from converters.plovasp.elstruct import ElectronicStructure
from converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.proj_shell import ProjectorShell
from converters.plovasp.proj_group import ProjectorGroup
import mytest
################################################################################

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import mytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.vaspio import Doscar
from converters.plovasp.vaspio import Doscar
################################################################################
#

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import mytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.vaspio import Eigenval
from converters.plovasp.vaspio import Eigenval
################################################################################
#

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import mytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.vaspio import Kpoints
from converters.plovasp.vaspio import Kpoints
################################################################################
#

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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
import mytest
import numpy as np
from pytriqs.applications.dft.converters.plovasp.vaspio import Poscar
from converters.plovasp.vaspio import Poscar
################################################################################
#

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@ -22,7 +22,7 @@
from pytriqs.archive import *
from pytriqs.gf import *
from pytriqs.gf.tools import *
from pytriqs.applications.dft.sumk_dft_tools import *
from sumk_dft_tools import *
from pytriqs.utility.comparison_tests import *
import numpy as np

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@ -21,8 +21,8 @@
from pytriqs.archive import *
from pytriqs.gf import *
from pytriqs.applications.dft.sumk_dft import *
from pytriqs.applications.dft.converters.wien2k_converter import *
from sumk_dft import *
from converters.wien2k_converter import *
from pytriqs.operators.util import set_operator_structure
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff

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@ -20,9 +20,9 @@
################################################################################
from numpy import *
from pytriqs.applications.dft.converters.wien2k_converter import *
from pytriqs.applications.dft.sumk_dft import *
from pytriqs.applications.dft.sumk_dft_tools import *
from converters.wien2k_converter import *
from sumk_dft import *
from sumk_dft_tools import *
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff

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@ -21,7 +21,7 @@
################################################################################
from pytriqs.archive import *
from pytriqs.applications.dft.sumk_dft_tools import SumkDFTTools
from sumk_dft_tools import SumkDFTTools
import pytriqs.utility.mpi as mpi
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff

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@ -21,7 +21,7 @@
################################################################################
from pytriqs.applications.dft.converters import *
from converters import *
from pytriqs.archive import *
from pytriqs.utility.h5diff import h5diff
import pytriqs.utility.mpi as mpi

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@ -21,11 +21,12 @@
################################################################################
from pytriqs.archive import *
from pytriqs.applications.dft.converters import Wien2kConverter
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff
import pytriqs.utility.mpi as mpi
from converters import Wien2kConverter
Converter = Wien2kConverter(filename='SrVO3')
Converter.hdf_file = 'wien2k_convert.out.h5'
Converter.convert_dft_input()