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:
commit
f9cc1b082c
@ -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(${BUILD_DOC})
|
||||
if(NOT TRIQS_WITH_DOCUMENTATION)
|
||||
|
@ -1,7 +1,6 @@
|
||||
# Linking and include info
|
||||
add_library(atm_c dos_tetra3d.hpp dos_tetra3d.cpp argsort.hpp argsort.cpp)
|
||||
set_target_properties(atm_c PROPERTIES LINKER_LANGUAGE CXX)
|
||||
include_directories(${CMAKE_CURRENT_SOURCE_DIR}/c++/plovasp/atm ${TRIQS_INCLUDE_ALL})
|
||||
target_link_libraries(atm_c triqs)
|
||||
target_compile_options(atm_c PRIVATE -std=c++17)
|
||||
|
||||
install(TARGETS atm_c DESTINATION lib)
|
||||
|
||||
|
@ -1,24 +1,13 @@
|
||||
find_package(TriqsTest)
|
||||
enable_testing()
|
||||
|
||||
# Linking and include info
|
||||
#add_library(atm_c dos_tetra3d.hpp dos_tetra3d.cpp argsort.h argsort.c)
|
||||
#set_target_properties(atm_c PROPERTIES LINKER_LANGUAGE CXX)
|
||||
#include_directories(${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)
|
||||
|
||||
|
@ -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)
|
||||
|
@ -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 ${PYTHON_LIB_DEST})
|
||||
|
||||
|
||||
|
||||
|
||||
|
@ -19,10 +19,8 @@
|
||||
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
##########################################################################
|
||||
from pytriqs.cmake_info import hdf5_command_path
|
||||
import pytriqs.utility.mpi as mpi
|
||||
|
||||
|
||||
class ConverterTools:
|
||||
|
||||
def __init__(self):
|
||||
@ -73,7 +71,7 @@ class ConverterTools:
|
||||
mpi.report("Repacking the file %s" % self.hdf_file)
|
||||
|
||||
retcode = subprocess.call(
|
||||
[hdf5_command_path + "/h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"])
|
||||
["h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"])
|
||||
if retcode != 0:
|
||||
mpi.report("h5repack failed!")
|
||||
else:
|
||||
|
@ -1,11 +1,14 @@
|
||||
set(python_destination pytriqs/applications/dft/converters/plovasp)
|
||||
|
||||
include_directories(${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})
|
||||
|
@ -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.""")
|
||||
|
@ -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)
|
||||
|
@ -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)
|
||||
|
||||
|
@ -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()
|
||||
|
@ -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} )
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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()
|
||||
|
Loading…
Reference in New Issue
Block a user