From 97c5cad66ef9f0f4e9b76a5aa68e3b556e15aa0d Mon Sep 17 00:00:00 2001 From: Nils Wentzell Date: Wed, 27 May 2020 11:30:24 -0400 Subject: [PATCH] [py3] Run port_to_triqs3 script --- cmake/sitecustomize.py | 4 ++-- doc/guide/analysis.rst | 8 ++++---- doc/guide/dftdmft_singleshot.rst | 4 ++-- doc/tutorials/ce-gamma-fscs_wien2k.rst | 2 +- doc/tutorials/images_scripts/Ce-gamma.py | 2 +- doc/tutorials/images_scripts/Ce-gamma_DOS.py | 2 +- doc/tutorials/images_scripts/NiO_local_lattice_GF.py | 8 ++++---- doc/tutorials/images_scripts/dft_dmft_cthyb.py | 6 +++--- doc/tutorials/images_scripts/maxent.py | 4 ++-- doc/tutorials/images_scripts/nio.py | 10 +++++----- doc/tutorials/images_scripts/nio_csc.py | 10 +++++----- doc/tutorials/srvo3.rst | 10 +++++----- python/block_structure.py | 4 ++-- python/converters/converter_tools.py | 2 +- python/converters/hk_converter.py | 2 +- python/converters/plovasp/sc_dmft.py | 2 +- python/sumk_dft.py | 10 +++++----- python/sumk_dft_tools.py | 4 ++-- python/symmetry.py | 4 ++-- python/trans_basis.py | 4 ++-- test/analyse_block_structure_from_gf.py | 4 ++-- test/analyse_block_structure_from_gf2.py | 4 ++-- test/blockstructure.py | 6 +++--- test/hk_convert.py | 4 ++-- test/plovasp/converter/mytest.py | 2 +- test/plovasp/proj_group/mytest.py | 2 +- test/sigma_from_file.py | 6 +++--- test/srvo3_Gloc.py | 8 ++++---- test/srvo3_transp.py | 4 ++-- test/sumkdft_basic.py | 6 +++--- test/w90_convert.py | 4 ++-- test/wien2k_convert.py | 6 +++--- 32 files changed, 79 insertions(+), 79 deletions(-) diff --git a/cmake/sitecustomize.py b/cmake/sitecustomize.py index d87e97e9..ebd15431 100644 --- a/cmake/sitecustomize.py +++ b/cmake/sitecustomize.py @@ -1,8 +1,8 @@ -def application_pytriqs_import(name,*args,**kwargs): +def application_triqs_import(name,*args,**kwargs): if name.startswith('@package_name@'): name = name[len('@package_name@')+1:] return builtin_import(name,*args,**kwargs) import builtins -builtins.__import__, builtin_import = application_pytriqs_import, builtins.__import__ +builtins.__import__, builtin_import = application_triqs_import, builtins.__import__ diff --git a/doc/guide/analysis.rst b/doc/guide/analysis.rst index 90aca2bd..eb391d82 100644 --- a/doc/guide/analysis.rst +++ b/doc/guide/analysis.rst @@ -37,7 +37,7 @@ class:: Note that all routines available in :class:`SumkDFT ` are also available here. If required, we have to load and initialise the real-frequency self energy. Most conveniently, -you have your self energy already stored as a real-frequency :class:`BlockGf ` object +you have your self energy already stored as a real-frequency :class:`BlockGf ` object in a hdf5 file:: with HDFArchive('case.h5', 'r') as ar: @@ -45,10 +45,10 @@ in a hdf5 file:: You may also have your self energy stored in text files. For this case the :ref:`TRIQS ` library offers the function :meth:`read_gf_from_txt`, which is able to load the data from text files of one Green function block -into a real-frequency :class:`ReFreqGf ` object. Loading each block separately and -building up a :class:´BlockGf ´ is done with:: +into a real-frequency :class:`ReFreqGf ` object. Loading each block separately and +building up a :class:´BlockGf ´ is done with:: - from pytriqs.gf.tools import * + from triqs.gf.tools import * # get block names n_list = [n for n,nl in SK.gf_struct_solver[0].iteritems()] # load sigma for each block - in this example sigma is composed of 1x1 blocks diff --git a/doc/guide/dftdmft_singleshot.rst b/doc/guide/dftdmft_singleshot.rst index 1ec43e0a..57610af9 100644 --- a/doc/guide/dftdmft_singleshot.rst +++ b/doc/guide/dftdmft_singleshot.rst @@ -80,8 +80,8 @@ for :emphasis:`use_dc_formula` are: At the end of the calculation, we can save the Green function and self energy into a file:: - from pytriqs.archive import HDFArchive - import pytriqs.utility.mpi as mpi + from h5 import HDFArchive + import triqs.utility.mpi as mpi if mpi.is_master_node(): ar = HDFArchive("YourDFTDMFTcalculation.h5",'w') ar["G"] = S.G_iw diff --git a/doc/tutorials/ce-gamma-fscs_wien2k.rst b/doc/tutorials/ce-gamma-fscs_wien2k.rst index 5ee73992..cd21ecb3 100644 --- a/doc/tutorials/ce-gamma-fscs_wien2k.rst +++ b/doc/tutorials/ce-gamma-fscs_wien2k.rst @@ -96,7 +96,7 @@ In order to run DFT+DMFT calculations within Hubbard-I we need the corresponding with the CT-QMC solver (see :ref:`singleshot`), however there are also some differences. First difference is that we import the Hubbard-I solver by:: - from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver + from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver The Hubbard-I solver is very fast and we do not need to take into account the DFT block structure or use any approximation for the *U*-matrix. We load and convert the :program:`dmftproj` output diff --git a/doc/tutorials/images_scripts/Ce-gamma.py b/doc/tutorials/images_scripts/Ce-gamma.py index 92f4061a..731c2a74 100644 --- a/doc/tutorials/images_scripts/Ce-gamma.py +++ b/doc/tutorials/images_scripts/Ce-gamma.py @@ -1,6 +1,6 @@ from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.converters.wien2k_converter import * -from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver +from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver import os dft_filename = os.getcwd().rpartition('/')[2] diff --git a/doc/tutorials/images_scripts/Ce-gamma_DOS.py b/doc/tutorials/images_scripts/Ce-gamma_DOS.py index 5f4e8a9c..d7420c0e 100644 --- a/doc/tutorials/images_scripts/Ce-gamma_DOS.py +++ b/doc/tutorials/images_scripts/Ce-gamma_DOS.py @@ -1,6 +1,6 @@ from triqs_dft_tools.sumk_dft_tools import * from triqs_dft_tools.converters.wien2k_converter import * -from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver +from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver # Creates the data directory, cd into it: #Prepare_Run_Directory(DirectoryName = "Ce-Gamma") diff --git a/doc/tutorials/images_scripts/NiO_local_lattice_GF.py b/doc/tutorials/images_scripts/NiO_local_lattice_GF.py index f0f15076..b48c9b98 100644 --- a/doc/tutorials/images_scripts/NiO_local_lattice_GF.py +++ b/doc/tutorials/images_scripts/NiO_local_lattice_GF.py @@ -1,12 +1,12 @@ from itertools import * import numpy as np -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi from h5 import * -from pytriqs.gf import * +from triqs.gf import * from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.sumk_dft_tools import * -from pytriqs.operators.util.hamiltonians import * -from pytriqs.operators.util.U_matrix import * +from triqs.operators.util.hamiltonians import * +from triqs.operators.util.U_matrix import * from triqs_cthyb import * import warnings warnings.filterwarnings("ignore", category=FutureWarning) diff --git a/doc/tutorials/images_scripts/dft_dmft_cthyb.py b/doc/tutorials/images_scripts/dft_dmft_cthyb.py index 0c2dada7..5bf19960 100644 --- a/doc/tutorials/images_scripts/dft_dmft_cthyb.py +++ b/doc/tutorials/images_scripts/dft_dmft_cthyb.py @@ -1,8 +1,8 @@ -import pytriqs.utility.mpi as mpi -from pytriqs.operators.util import * +import triqs.utility.mpi as mpi +from triqs.operators.util import * from h5 import HDFArchive from triqs_cthyb import * -from pytriqs.gf import * +from triqs.gf import * from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.converters.wien2k_converter import * diff --git a/doc/tutorials/images_scripts/maxent.py b/doc/tutorials/images_scripts/maxent.py index f775c331..00f2ac49 100644 --- a/doc/tutorials/images_scripts/maxent.py +++ b/doc/tutorials/images_scripts/maxent.py @@ -1,4 +1,4 @@ -from pytriqs.gf import * +from triqs.gf import * from h5 import * from triqs_maxent import * @@ -43,7 +43,7 @@ for orb in orbs: # you may be interested in the details of the line analyzer: - # from pytriqs.plot.mpl_interface import oplot + # from triqs.plot.mpl_interface import oplot #plt.figure(2) #result.analyzer_results['LineFitAnalyzer'].plot_linefit() #plt.savefig('ana'+str(orb[0])+'.pdf',fmt='pdf') diff --git a/doc/tutorials/images_scripts/nio.py b/doc/tutorials/images_scripts/nio.py index 09b4f905..c202825d 100644 --- a/doc/tutorials/images_scripts/nio.py +++ b/doc/tutorials/images_scripts/nio.py @@ -1,13 +1,13 @@ from itertools import * import numpy as np -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi from h5 import * -from pytriqs.gf import * -import sys, pytriqs.version as triqs_version +from triqs.gf import * +import sys, triqs.version as triqs_version from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.sumk_dft_tools import * -from pytriqs.operators.util.hamiltonians import * -from pytriqs.operators.util.U_matrix import * +from triqs.operators.util.hamiltonians import * +from triqs.operators.util.U_matrix import * from triqs_cthyb import * import triqs_cthyb.version as cthyb_version import triqs_dft_tools.version as dft_tools_version diff --git a/doc/tutorials/images_scripts/nio_csc.py b/doc/tutorials/images_scripts/nio_csc.py index 93715bad..06874019 100644 --- a/doc/tutorials/images_scripts/nio_csc.py +++ b/doc/tutorials/images_scripts/nio_csc.py @@ -1,13 +1,13 @@ from itertools import * import numpy as np -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi from h5 import * -from pytriqs.gf import * -import sys, pytriqs.version as triqs_version +from triqs.gf import * +import sys, triqs.version as triqs_version from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.sumk_dft_tools import * -from pytriqs.operators.util.hamiltonians import * -from pytriqs.operators.util.U_matrix import * +from triqs.operators.util.hamiltonians import * +from triqs.operators.util.U_matrix import * from triqs_cthyb import * import triqs_cthyb.version as cthyb_version import triqs_dft_tools.version as dft_tools_version diff --git a/doc/tutorials/srvo3.rst b/doc/tutorials/srvo3.rst index 16558fd3..a9dcee2b 100644 --- a/doc/tutorials/srvo3.rst +++ b/doc/tutorials/srvo3.rst @@ -77,11 +77,11 @@ Loading modules First, we load the necessary modules:: from triqs_dft_tools.sumk_dft import * - from pytriqs.gf import * - from pytriqs.archive import HDFArchive - from pytriqs.operators.util import * + from triqs.gf import * + from h5 import HDFArchive + from triqs.operators.util import * from triqs_cthyb import * - import pytriqs.utility.mpi as mpi + import triqs.utility.mpi as mpi The last two lines load the modules for the construction of the :ref:`CTHYB solver `. @@ -271,7 +271,7 @@ and perform only one DMFT iteration. The resulting self energy can be tail fitte Sigma_iw_fit << tail_fit(S.Sigma_iw, fit_max_moment = 4, fit_min_n = 40, fit_max_n = 160)[0] Plot the self energy and adjust the tail fit parameters such that you obtain a -proper fit. The :meth:`fit_tail function ` is part +proper fit. The :meth:`fit_tail function ` is part of the :ref:`TRIQS ` library. For a self energy which is going to zero for :math:`i\omega \rightarrow 0` our suggestion is diff --git a/python/block_structure.py b/python/block_structure.py index a17037b0..fa615270 100644 --- a/python/block_structure.py +++ b/python/block_structure.py @@ -1,8 +1,8 @@ import copy import numpy as np -from pytriqs.gf import GfImFreq, BlockGf +from triqs.gf import GfImFreq, BlockGf from ast import literal_eval -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi from warnings import warn class BlockStructure(object): diff --git a/python/converters/converter_tools.py b/python/converters/converter_tools.py index 3599182e..2d393c75 100644 --- a/python/converters/converter_tools.py +++ b/python/converters/converter_tools.py @@ -19,7 +19,7 @@ # TRIQS. If not, see . # ########################################################################## -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi class ConverterTools: diff --git a/python/converters/hk_converter.py b/python/converters/hk_converter.py index b119c45d..0984a7b4 100644 --- a/python/converters/hk_converter.py +++ b/python/converters/hk_converter.py @@ -23,7 +23,7 @@ from types import * import numpy from h5 import * -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi from math import sqrt from .converter_tools import * diff --git a/python/converters/plovasp/sc_dmft.py b/python/converters/plovasp/sc_dmft.py index 2d5c540d..067094d0 100644 --- a/python/converters/plovasp/sc_dmft.py +++ b/python/converters/plovasp/sc_dmft.py @@ -30,7 +30,7 @@ import re import time import signal import sys -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi from . import converter from shutil import copyfile diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 85fa8470..14b0b66b 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -22,10 +22,10 @@ from types import * import numpy -import pytriqs.utility.dichotomy as dichotomy -from pytriqs.gf import * -import pytriqs.utility.mpi as mpi -from pytriqs.utility.comparison_tests import assert_arrays_are_close +import triqs.utility.dichotomy as dichotomy +from triqs.gf import * +import triqs.utility.mpi as mpi +from triqs.utility.comparison_tests import assert_arrays_are_close from h5 import * from .symmetry import * from .block_structure import BlockStructure @@ -36,7 +36,7 @@ from scipy.optimize import minimize class SumkDFT(object): - """This class provides a general SumK method for combining ab-initio code and pytriqs.""" + """This class provides a general SumK method for combining ab-initio code and triqs.""" def __init__(self, hdf_file, h_field=0.0, use_dft_blocks=False, dft_data='dft_input', symmcorr_data='dft_symmcorr_input', parproj_data='dft_parproj_input', diff --git a/python/sumk_dft_tools.py b/python/sumk_dft_tools.py index 190c75b9..e11f42d7 100644 --- a/python/sumk_dft_tools.py +++ b/python/sumk_dft_tools.py @@ -21,8 +21,8 @@ import sys from types import * import numpy -from pytriqs.gf import * -import pytriqs.utility.mpi as mpi +from triqs.gf import * +import triqs.utility.mpi as mpi from .symmetry import * from .sumk_dft import SumkDFT from scipy.integrate import * diff --git a/python/symmetry.py b/python/symmetry.py index f48b8bf3..56df919d 100644 --- a/python/symmetry.py +++ b/python/symmetry.py @@ -23,9 +23,9 @@ import copy import numpy from types import * -from pytriqs.gf import * +from triqs.gf import * from h5 import * -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi class Symmetry: diff --git a/python/trans_basis.py b/python/trans_basis.py index 04039f32..368005c6 100644 --- a/python/trans_basis.py +++ b/python/trans_basis.py @@ -1,8 +1,8 @@ from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.converters import Wien2kConverter -from pytriqs.gf import * +from triqs.gf import * from h5 import * -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi import numpy import copy diff --git a/test/analyse_block_structure_from_gf.py b/test/analyse_block_structure_from_gf.py index 304593f1..d71d17b6 100644 --- a/test/analyse_block_structure_from_gf.py +++ b/test/analyse_block_structure_from_gf.py @@ -1,8 +1,8 @@ -from pytriqs.gf import * +from triqs.gf import * from triqs_dft_tools.sumk_dft import SumkDFT from scipy.linalg import expm import numpy as np -from pytriqs.utility.comparison_tests import assert_gfs_are_close, assert_arrays_are_close, assert_block_gfs_are_close +from triqs.utility.comparison_tests import assert_gfs_are_close, assert_arrays_are_close, assert_block_gfs_are_close from h5 import * import itertools diff --git a/test/analyse_block_structure_from_gf2.py b/test/analyse_block_structure_from_gf2.py index 9e21c7b9..d08dad30 100644 --- a/test/analyse_block_structure_from_gf2.py +++ b/test/analyse_block_structure_from_gf2.py @@ -1,7 +1,7 @@ -from pytriqs.gf import * +from triqs.gf import * from triqs_dft_tools.sumk_dft import SumkDFT import numpy as np -from pytriqs.utility.comparison_tests import assert_block_gfs_are_close +from triqs.utility.comparison_tests import assert_block_gfs_are_close # here we test the SK.analyse_block_structure_from_gf function # with GfReFreq, GfReTime diff --git a/test/blockstructure.py b/test/blockstructure.py index f7a68e5b..7ea45c82 100644 --- a/test/blockstructure.py +++ b/test/blockstructure.py @@ -1,7 +1,7 @@ from triqs_dft_tools.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 triqs.utility.h5diff import h5diff +from triqs.gf import * +from triqs.utility.comparison_tests import assert_block_gfs_are_close from triqs_dft_tools.block_structure import BlockStructure SK = SumkDFT('blockstructure.in.h5',use_dft_blocks=True) diff --git a/test/hk_convert.py b/test/hk_convert.py index 210c63d4..f2bf37b4 100644 --- a/test/hk_convert.py +++ b/test/hk_convert.py @@ -22,8 +22,8 @@ from h5 import * -from pytriqs.utility.h5diff import h5diff -import pytriqs.utility.mpi as mpi +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi from triqs_dft_tools.converters import * diff --git a/test/plovasp/converter/mytest.py b/test/plovasp/converter/mytest.py index 84f9dc59..44523f7f 100644 --- a/test/plovasp/converter/mytest.py +++ b/test/plovasp/converter/mytest.py @@ -5,7 +5,7 @@ Module defining a custom TestCase with extra functionality. import unittest import numpy as np import difflib -from pytriqs.utility.h5diff import h5diff +from triqs.utility.h5diff import h5diff class MyTestCase(unittest.TestCase): """ diff --git a/test/plovasp/proj_group/mytest.py b/test/plovasp/proj_group/mytest.py index 84f9dc59..44523f7f 100644 --- a/test/plovasp/proj_group/mytest.py +++ b/test/plovasp/proj_group/mytest.py @@ -5,7 +5,7 @@ Module defining a custom TestCase with extra functionality. import unittest import numpy as np import difflib -from pytriqs.utility.h5diff import h5diff +from triqs.utility.h5diff import h5diff class MyTestCase(unittest.TestCase): """ diff --git a/test/sigma_from_file.py b/test/sigma_from_file.py index 8d5b04f4..a69e7c2b 100644 --- a/test/sigma_from_file.py +++ b/test/sigma_from_file.py @@ -20,10 +20,10 @@ ################################################################################ from h5 import * -from pytriqs.gf import * -from pytriqs.gf.tools import * +from triqs.gf import * +from triqs.gf.tools import * from triqs_dft_tools.sumk_dft_tools import * -from pytriqs.utility.comparison_tests import * +from triqs.utility.comparison_tests import * import numpy as np # Read self energy from hdf file diff --git a/test/srvo3_Gloc.py b/test/srvo3_Gloc.py index 7a7cf8fc..21abaf4d 100644 --- a/test/srvo3_Gloc.py +++ b/test/srvo3_Gloc.py @@ -20,12 +20,12 @@ ################################################################################ from h5 import * -from pytriqs.gf import * +from triqs.gf import * from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.converters.wien2k_converter import * -from pytriqs.operators.util import set_operator_structure -from pytriqs.utility.comparison_tests import * -from pytriqs.utility.h5diff import h5diff +from triqs.operators.util import set_operator_structure +from triqs.utility.comparison_tests import * +from triqs.utility.h5diff import h5diff # Basic input parameters beta = 40 diff --git a/test/srvo3_transp.py b/test/srvo3_transp.py index 4d37523b..ef828eb1 100644 --- a/test/srvo3_transp.py +++ b/test/srvo3_transp.py @@ -23,8 +23,8 @@ from numpy import * from triqs_dft_tools.converters.wien2k_converter import * from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.sumk_dft_tools import * -from pytriqs.utility.comparison_tests import * -from pytriqs.utility.h5diff import h5diff +from triqs.utility.comparison_tests import * +from triqs.utility.h5diff import h5diff beta = 40 diff --git a/test/sumkdft_basic.py b/test/sumkdft_basic.py index 4f99c13f..ac70159b 100644 --- a/test/sumkdft_basic.py +++ b/test/sumkdft_basic.py @@ -22,9 +22,9 @@ from h5 import * from triqs_dft_tools.sumk_dft_tools import SumkDFTTools -import pytriqs.utility.mpi as mpi -from pytriqs.utility.comparison_tests import * -from pytriqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi +from triqs.utility.comparison_tests import * +from triqs.utility.h5diff import h5diff SK = SumkDFTTools(hdf_file = 'SrVO3.h5') diff --git a/test/w90_convert.py b/test/w90_convert.py index 492c6f38..411b0378 100644 --- a/test/w90_convert.py +++ b/test/w90_convert.py @@ -23,8 +23,8 @@ from triqs_dft_tools.converters import * from h5 import * -from pytriqs.utility.h5diff import h5diff -import pytriqs.utility.mpi as mpi +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert.out.h5') diff --git a/test/wien2k_convert.py b/test/wien2k_convert.py index b912a673..0713ce1f 100644 --- a/test/wien2k_convert.py +++ b/test/wien2k_convert.py @@ -20,9 +20,9 @@ ################################################################################ from h5 import * -from pytriqs.utility.comparison_tests import * -from pytriqs.utility.h5diff import h5diff -import pytriqs.utility.mpi as mpi +from triqs.utility.comparison_tests import * +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi from triqs_dft_tools.converters import Wien2kConverter