Continued

CMakeLists.txt

@@ -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)

c++/plovasp/atm/CMakeLists.txt

@@ -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)
 

python/CMakeLists.txt

@@ -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)

python/converters/converter_tools.py

@@ -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:

python/converters/plovasp/CMakeLists.txt

@@ -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)

python/converters/plovasp/atm_desc.py

@@ -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.""")

test/blockstructure.py

@@ -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)
 

test/hk_convert.py

@@ -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()

test/plovasp/atm/test_atm.py

@@ -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
 
 ################################################################################

test/plovasp/inpconf/test_general.py

@@ -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
 
 ################################################################################
 #

test/plovasp/inpconf/test_groups.py

@@ -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
 
 ################################################################################
 #

test/plovasp/inpconf/test_input.py

@@ -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
 
 ################################################################################
 #

test/plovasp/inpconf/test_parameter_set.py

@@ -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
 
 ################################################################################
 #

test/plovasp/inpconf/test_shells.py

@@ -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
 
 ################################################################################
 #

test/plovasp/inpconf/test_special_parsers.py

@@ -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
 
 ################################################################################
 #

test/plovasp/plotools/test_consistency.py

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

test/plovasp/proj_group/test_block_map.py

@@ -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 converters.plovasp.inpconf import ConfigParameters
-from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
+from converters.plovasp.proj_shell import ProjectorShell
-from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
+from converters.plovasp.proj_group import ProjectorGroup
 import mytest
 
 ################################################################################

test/plovasp/proj_group/test_one_site.py

@@ -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 converters.plovasp.vaspio import VaspData
-from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
+from converters.plovasp.elstruct import ElectronicStructure
-from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
+from converters.plovasp.inpconf import ConfigParameters
-from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
+from converters.plovasp.proj_shell import ProjectorShell
-from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
+from converters.plovasp.proj_group import ProjectorGroup
 from pytriqs.archive import HDFArchive
 import mytest
 

test/plovasp/proj_group/test_select_bands.py

@@ -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 converters.plovasp.vaspio import VaspData
-from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
+from converters.plovasp.elstruct import ElectronicStructure
-from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
+from converters.plovasp.inpconf import ConfigParameters
-from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
+from converters.plovasp.proj_shell import ProjectorShell
-from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
+from converters.plovasp.proj_group import ProjectorGroup
 import mytest
 
 ################################################################################

test/plovasp/proj_group/test_two_site.py

@@ -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 converters.plovasp.vaspio import VaspData
-from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
+from converters.plovasp.elstruct import ElectronicStructure
-from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
+from converters.plovasp.inpconf import ConfigParameters
-from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
+from converters.plovasp.proj_shell import ProjectorShell
-from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
+from converters.plovasp.proj_group import ProjectorGroup
 from pytriqs.archive import HDFArchive
 import mytest
 

test/plovasp/proj_shell/test_projshells.py

@@ -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 converters.plovasp.vaspio import VaspData
-from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
+from converters.plovasp.elstruct import ElectronicStructure
-from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
+from converters.plovasp.inpconf import ConfigParameters
-from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
+from converters.plovasp.proj_shell import ProjectorShell
-from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
+from converters.plovasp.proj_group import ProjectorGroup
 import mytest
 
 ################################################################################

test/plovasp/vaspio/test_doscar.py

@@ -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
 
 ################################################################################
 #

test/plovasp/vaspio/test_eigenval.py

@@ -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
 
 ################################################################################
 #

test/plovasp/vaspio/test_kpoints.py

@@ -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
 
 ################################################################################
 #

test/plovasp/vaspio/test_poscar.py

@@ -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
 
 ################################################################################
 #

test/sigma_from_file.py

@@ -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
 

test/srvo3_Gloc.py

@@ -21,8 +21,8 @@
 
 from pytriqs.archive import *
 from pytriqs.gf import *
-from pytriqs.applications.dft.sumk_dft import *
+from sumk_dft import *
-from pytriqs.applications.dft.converters.wien2k_converter 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

test/srvo3_transp.py

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

test/sumkdft_basic.py

@@ -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 

test/w90_convert.py

@@ -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

test/wien2k_convert.py

@@ -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()