Merge pull request #94 from greschd/remove_py2_support

Remove python2 support

.pre-commit-config.yaml

@@ -1,16 +1,6 @@
 # Install pre-commit hooks via
 # pre-commit install
 
-# modernizer: make sure our code-base is Python 3 ready
-- repo: https://github.com/python-modernize/python-modernize.git
-  rev: "0.7"
-  hooks:
-  - id: python-modernize
-    exclude: ^docs/
-    args:
-      - --write
-      - --nobackups
-
 - repo: local
   hooks:
   - id: yapf

.travis-data/check_version.py

@@ -12,8 +12,6 @@
 Check version number in setup.json and aiida_wannier90/__init__.py and make sure
 they match.
 """
-from __future__ import absolute_import
-from __future__ import print_function
 import os
 import json
 import sys

.travis.yml

@@ -1,19 +1,15 @@
 language: python
 python:
-  - "2.7"
   - "3.6"
   - "3.7"
+  - "3.8"
 env:
   - INSTALL_TYPE="testing" TEST_TYPE="tests"
   - INSTALL_TYPE="testing_sdist" TEST_TYPE="tests"
 jobs:
   include:
-  - python: "2.7"
-    env: INSTALL_TYPE="dev_precommit" TEST_TYPE="pre-commit"
   - python: "3.7"
     env: INSTALL_TYPE="dev_precommit" TEST_TYPE="pre-commit"
-  - python: "2.7"
-    env: INSTALL_TYPE="docs" TEST_TYPE="docs"
   - python: "3.7"
     env: INSTALL_TYPE="docs" TEST_TYPE="docs"
 cache: pip

aiida_wannier90/__init__.py

@@ -31,8 +31,6 @@
    `[arXiv link] <https://arxiv.org/abs/1504.01163>`_
 """
 
-from __future__ import absolute_import
-
 __authors__ = "Dominik Gresch, Antimo Marrazzo, Daniel Marchand, Giovanni Pizzi, Junfeng Qiao, Norma Rivano, and the AiiDA team."
 __license__ = "MIT License, see LICENSE.txt file."
 ## If upgraded, remember to change it also in setup.json (for pip)

aiida_wannier90/calculations.py

@@ -7,9 +7,7 @@
 # The code is hosted on GitHub at https://github.com/aiidateam/aiida-wannier90 #
 # For further information on the license, see the LICENSE.txt file             #
 ################################################################################
-from __future__ import absolute_import, print_function, division
 import os
-import six
 import fnmatch
 from collections import namedtuple
 
@@ -145,17 +143,17 @@ def define(cls, spec):  # pylint: disable=no-self-argument
 
         spec.input(
             'metadata.options.input_filename',
-            valid_type=six.string_types,
+            valid_type=str,
             default=cls._DEFAULT_INPUT_FILE
         )
         spec.input(
             'metadata.options.output_filename',
-            valid_type=six.string_types,
+            valid_type=str,
             default=cls._DEFAULT_OUTPUT_FILE
         )
         spec.input(
             'metadata.options.parser_name',
-            valid_type=six.string_types,
+            valid_type=str,
             default='wannier90.wannier90'
         )
         # withmpi defaults to "False" in aiida-core 1.0. Below, we override to default to withmpi=True

aiida_wannier90/io/__init__.py

@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 # -*- coding: utf-8 -*-
 ################################################################################
 # Copyright (c), AiiDA team and individual contributors.                       #

aiida_wannier90/io/_group_list.py

@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 # -*- coding: utf-8 -*-
 ################################################################################
 # Copyright (c), AiiDA team and individual contributors.                       #
@@ -9,9 +8,6 @@
 # For further information on the license, see the LICENSE.txt file             #
 ################################################################################
 
-from __future__ import absolute_import
-from six.moves import zip
-
 __all__ = ('group_list', 'groups_to_string', 'list_to_grouped_string')
 
 

aiida_wannier90/io/_write_win.py

@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 # -*- coding: utf-8 -*-
 ################################################################################
 # Copyright (c), AiiDA team and individual contributors.                       #
@@ -9,16 +8,12 @@
 # For further information on the license, see the LICENSE.txt file             #
 ################################################################################
 
-from __future__ import unicode_literals
-
-from __future__ import absolute_import
 import copy
 
 from aiida_wannier90.utils import conv_to_fortran_withlists
 from aiida.common import InputValidationError
 
 from ._group_list import list_to_grouped_string
-import six
 
 __all__ = ('write_win', )
 
@@ -292,7 +287,7 @@ def list2str(list_item):
         Converts an input list item into a str
         '''
         list_item = copy.deepcopy(list_item)
-        if isinstance(list_item, (str, six.text_type)):
+        if isinstance(list_item, str):
             return list_item
         return ' ' + ' '.join(["{:18.10f}".format(_) for _ in list_item]) + ' '
 

aiida_wannier90/orbitals.py

@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 # -*- coding: utf-8 -*-
 ################################################################################
 # Copyright (c), AiiDA team and individual contributors.                       #
@@ -12,9 +11,6 @@
 Creating OrbitalData instances
 ==============================
 """
-from __future__ import absolute_import
-import six
-from six.moves import range
 
 __all__ = ('generate_projections', )
 
@@ -47,7 +43,7 @@ def _generate_wannier_orbitals( # pylint: disable=too-many-arguments,too-many-lo
     :param ang_mtm_name: orbital name or list of orbital names, cannot
                          be used in conjunction with ang_mtm_l_list or
                          ang_mtm_mr_list
-    :param ang_mtm_l_list: angular momentum (either an integer or a list), if 
+    :param ang_mtm_l_list: angular momentum (either an integer or a list), if
                  ang_mtm_mr_list is not specified will return all orbitals associated with it
     :param ang_mtm_mr_list: magnetic angular momentum number must be specified
                        along with ang_mtm_l_list. Note that if this is specified,
@@ -120,7 +116,7 @@ def combine_dictlists(dict_list1, dict_list2):
                 'Must supply a StructureData as '
                 'structure if using kind_name'
             )
-        if not isinstance(kind_name, six.string_types):
+        if not isinstance(kind_name, str):
             raise InputValidationError('kind_name must be a string')
 
     if ang_mtm_name is None and ang_mtm_l_list is None:
@@ -276,14 +272,14 @@ def generate_projections(list_of_projection_dicts, structure):
     :param ang_mtm_name: orbital name or list of orbital names, cannot
         be used in conjunction with ``ang_mtm_l_list`` or ``ang_mtm_mr_list``
         (see ``ang_mtm_l_list`` and ``ang_mtm_mr_list``).
-    :param ang_mtm_l_list: angular momentum (either an integer or a list), if 
+    :param ang_mtm_l_list: angular momentum (either an integer or a list), if
         ``ang_mtm_mr_list`` is not specified will return all orbitals
         associated with it (``angular_momentum``).
     :param ang_mtm_mr_list: magnetic angular momentum number must be specified
         along with ``ang_mtm_l_list`` (``magnetic_number + 1``). Note that
         if this is specified, ``ang_mtm_l_list`` must be an
         integer and not a list.
-    :param spin: the spin, spin up can be specified with ``1``, ``'u'`` or 
+    :param spin: the spin, spin up can be specified with ``1``, ``'u'`` or
         ``'U'`` and spin down can be specified using ``-1``, ``'d'``
         or ``'D'`` (``spin``)
     :param zona: as specified in user guide, applied to all orbitals

aiida_wannier90/parsers.py

@@ -7,11 +7,7 @@
 # The code is hosted on GitHub at https://github.com/aiidateam/aiida-wannier90 #
 # For further information on the license, see the LICENSE.txt file             #
 ################################################################################
-from __future__ import absolute_import
-import io
 import os
-import six
-from six.moves import range
 from aiida.parsers import Parser
 from aiida.common import exceptions as exc
 
@@ -104,7 +100,7 @@ def parse(self, **kwargs):  # pylint: disable=too-many-locals,inconsistent-retur
         if temporary_folder is not None:
             nnkp_temp_path = os.path.join(temporary_folder, nnkp_file_name)
             if os.path.isfile(nnkp_temp_path):
-                with io.open(nnkp_temp_path, 'rb') as handle:
+                with open(nnkp_temp_path, 'rb') as handle:
                     node = SinglefileData(file=handle)
                     self.out('nnkp_file', node)
 
@@ -459,7 +455,7 @@ def band_parser_legacy(band_dat, band_kpt, special_points, structure):  # pylint
     appends.sort()
 
     for i, append in enumerate(appends):
-        labels.insert(append[0] + i, (append[2], six.text_type(append[1])))
+        labels.insert(append[0] + i, (append[2], str(append[1])))
     bands = BandsData()
     k = KpointsData()
     k.set_cell_from_structure(structure)

aiida_wannier90/utils.py

@@ -7,11 +7,8 @@
 # The code is hosted on GitHub at https://github.com/aiidateam/aiida-wannier90 #
 # For further information on the license, see the LICENSE.txt file             #
 ################################################################################
-from __future__ import absolute_import
 import numbers
 
-import six
-
 __all__ = ('plot_centres_xsf', 'conv_to_fortran', 'conv_to_fortran_withlists')
 
 
@@ -48,7 +45,7 @@ def conv_to_fortran(val, quote_strings=True):
         val_str = "{:d}".format(val)
     elif isinstance(val, numbers.Real):
         val_str = ("{:18.10e}".format(val)).replace('e', 'd')
-    elif isinstance(val, six.string_types):
+    elif isinstance(val, str):
         if quote_strings:
             val_str = "'{!s}'".format(val)
         else:
@@ -84,13 +81,13 @@ def conv_to_fortran_withlists(val, quote_strings=True):
 
         return '.false.'
 
-    if isinstance(val, six.integer_types):
+    if isinstance(val, int):
         return "{:d}".format(val)
 
     if isinstance(val, float):
         return "{:18.10e}".format(val).replace('e', 'd')
 
-    if isinstance(val, six.string_types):
+    if isinstance(val, str):
         if quote_strings:
             return "'{!s}'".format(val)
 

aiida_wannier90/workflows/minimal.py

@@ -7,7 +7,6 @@
 # The code is hosted on GitHub at https://github.com/aiidateam/aiida-wannier90 #
 # For further information on the license, see the LICENSE.txt file             #
 ################################################################################
-from __future__ import absolute_import, print_function, division
 from aiida import orm
 from aiida.plugins import CalculationFactory
 from aiida.engine import WorkChain, ToContext, calcfunction

docs/source/conf.py

@@ -20,62 +20,26 @@
 # All configuration values have a default; values that are commented out
 # serve to show the default.
 
-import contextlib
-
 import os
-import sys
 import time
+import contextlib
 
 import aiida_wannier90
 
-# -- General configuration ------------------------------------------------
+# Note: this requires AiiDA v1.1+
+from aiida.manage.configuration import load_documentation_profile
+load_documentation_profile()
 
-on_rtd = os.environ.get('READTHEDOCS', None) == 'True'
+# -- General configuration ------------------------------------------------
 
-if not on_rtd:
+# Set the RTD theme only when _not_ on readthedocs. On readthedocs,
+# the READTHEDOCS environment variable is set to 'True'.
+if not os.environ.get('READTHEDOCS', None) == 'True':
     with contextlib.suppress(ImportError):
         import sphinx_rtd_theme  # pylint: disable=import-error
         html_theme = 'sphinx_rtd_theme'
         html_theme_path = [sphinx_rtd_theme.get_html_theme_path()]
 
-try:
-    # For AiiDA v1.1+
-    from aiida.manage.configuration import load_documentation_profile
-    load_documentation_profile()
-except ImportError:
-    # AiiDA versions <1.1
-    # This can be removed when python2 support is dropped, because there
-    # will be no need to build the documentation with AiiDA v1.0.
-    sys.path.append(
-        os.path.join(os.path.split(__file__)[0], os.pardir, os.pardir)
-    )
-    sys.path.append(os.path.join(os.path.split(__file__)[0], os.pardir))
-    os.environ['DJANGO_SETTINGS_MODULE'] = 'rtd_settings'
-
-    if not on_rtd:  # only import and set the theme if we're building docs locally
-        # Load the database environment by first loading the profile and then loading the backend through the manager
-        from aiida.manage.configuration import get_config, load_profile
-        from aiida.manage.manager import get_manager
-        config = get_config()
-        load_profile(config.default_profile_name)
-        get_manager().get_backend()
-    else:
-        from aiida.manage import configuration
-        from aiida.manage.configuration import load_profile, reset_config
-        from aiida.manage.manager import get_manager
-
-        # Set the global variable to trigger shortcut behavior in `aiida.manager.configuration.load_config`
-        configuration.IN_RT_DOC_MODE = True
-
-        # First need to reset the config, because an empty one will have been loaded when `aiida` module got imported
-        reset_config()
-
-        # Load the profile: this will first load the config, which will be the dummy one for RTD purposes
-        load_profile()
-
-        # Finally load the database backend but without checking the schema because there is no actual database
-        get_manager()._load_backend(schema_check=False)  # pylint: disable=protected-access
-
 # If your documentation needs a minimal Sphinx version, state it here.
 #needs_sphinx = '1.0'
 

examples/example01/create_local_input_folder.py

@@ -8,11 +8,8 @@
 # The code is hosted on GitHub at https://github.com/aiidateam/aiida-wannier90 #
 # For further information on the license, see the LICENSE.txt file             #
 ################################################################################
-from __future__ import absolute_import
-from __future__ import print_function
 
 import os
-from six.moves import input
 
 from aiida.plugins import DataFactory
 

examples/example01/wannier_gaas.py

@@ -8,8 +8,6 @@
 # The code is hosted on GitHub at https://github.com/aiidateam/aiida-wannier90 #
 # For further information on the license, see the LICENSE.txt file             #
 ################################################################################
-from __future__ import absolute_import
-from __future__ import print_function
 import sys
 
 from aiida.plugins import DataFactory

examples/workflows/launch_w90_minimal.py

@@ -8,12 +8,11 @@
 # The code is hosted on GitHub at https://github.com/aiidateam/aiida-wannier90 #
 # For further information on the license, see the LICENSE.txt file             #
 ################################################################################
-from __future__ import absolute_import
-from __future__ import print_function
 
-import click
 import os
 
+import click
+
 from aiida.engine import run
 from aiida.orm import Str, Dict, Group
 from aiida.orm.nodes.data import upf
@@ -95,7 +94,7 @@ def get_static_inputs():
 
 def get_or_create_pseudo_family():
     """Check if the pseudos are already in the DB, create them otherwise.
-    
+
     Then create (if needed) also a pseudopotential family including it (or pick any already existing)
     and return the name.
     If the family does not exist, it will be created with name 'GaAs-Wannier-example' and a possible prefix.

pytest.ini

@@ -0,0 +1,6 @@
+[pytest]
+filterwarnings =
+    ignore::DeprecationWarning:frozendict:
+    ignore::DeprecationWarning:pkg_resources:
+    ignore::DeprecationWarning:reentry:
+    ignore::DeprecationWarning:sqlalchemy_utils: