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mirror of https://github.com/triqs/dft_tools synced 2024-12-02 10:38:31 +01:00

Continued

This commit is contained in:
Olivier Parcollet 2018-01-22 17:34:20 -05:00
parent 76dff0f5a2
commit 1a0ba43f8d
31 changed files with 80 additions and 59 deletions

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@ -42,9 +42,22 @@ message(STATUS "TRIQS : Adding compilation flags detected by the library (C++11/
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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@ -1,6 +1,6 @@
add_library(atm_c dos_tetra3d.hpp dos_tetra3d.cpp argsort.hpp argsort.cpp)
target_link_libraries(atm_c triqs)
target_compile_options(atm_c PRIVATE -std=c++14)
target_compile_options(atm_c PRIVATE -std=c++17)
install(TARGETS atm_c DESTINATION lib)

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@ -4,7 +4,14 @@ 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)
# 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)

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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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@ -3,7 +3,8 @@ set(python_destination pytriqs/applications/dft/converters/plovasp)
add_cpp2py_module(atm)
target_link_libraries(atm atm_c triqs)
#triqs_set_rpath_for_target(atm)
target_compile_options(atm PRIVATE -std=c++14)
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)

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@ -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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@ -1,8 +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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@ -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()