Remove Python2 compatibility. (#59)

.ci/check_travis_tag.py

@@ -7,8 +7,6 @@
 # For further information on the license, see the LICENSE.txt file.           #
 ###############################################################################
 """Check travis tag"""
-from __future__ import print_function
-from __future__ import absolute_import
 
 import os
 import sys

.docker/opt/add-codes.sh

@@ -22,4 +22,4 @@ fi
 unset __conda_setup
 
 # Install raspa code.
-verdi code show raspa@localhost || verdi code setup --config /opt/aiida-raspa/.docker/raspa-code.yml --non-interactive
+verdi code show raspa@localhost || verdi code setup --config /opt/aiida-raspa/.docker/raspa-code.yml --non-interactive

.pre-commit-config.yaml

@@ -1,17 +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
-  sha: a234ce4e185cf77a55632888f1811d83b4ad9ef2
-  hooks:
-  - id: python-modernize
-    exclude: ^docs/
-    args:
-      - --write
-      - --nobackups
-      - --nofix=dict_six
-
 - repo: local
   hooks:
   # yapf = yet another python formatter

.pylintrc

@@ -275,7 +275,6 @@ init-import=no
 
 # List of qualified module names which can have objects that can redefine
 # builtins.
-redefining-builtins-modules=six.moves,future.builtins
 
 
 [MISCELLANEOUS]

aiida_raspa/calculations/__init__.py

@@ -1,10 +1,7 @@
 # -*- coding: utf-8 -*-
 """Raspa input plugin."""
-from __future__ import absolute_import
 import os
 from shutil import copyfile, copytree
-import six
-from six.moves import map, range
 
 from aiida.orm import Dict, FolderData, List, RemoteData, SinglefileData
 from aiida.common import CalcInfo, CodeInfo, InputValidationError
@@ -31,7 +28,7 @@ class RaspaCalculation(CalcJob):
 
     @classmethod
     def define(cls, spec):
-        super(RaspaCalculation, cls).define(spec)
+        super().define(spec)
 
         #Input parameters
         spec.input('parameters', valid_type=Dict, required=True, help='Input parameters')
@@ -55,7 +52,7 @@ def define(cls, spec):
                    valid_type=FolderData,
                    required=False,
                    help='To use an old calculation as a starting poing for a new one.')
-        spec.input('metadata.options.parser_name', valid_type=six.string_types, default=cls.DEFAULT_PARSER, non_db=True)
+        spec.input('metadata.options.parser_name', valid_type=str, default=cls.DEFAULT_PARSER, non_db=True)
 
         # Output parameters
         spec.output('output_parameters', valid_type=Dict, required=True, help="The results of a calculation")

aiida_raspa/parsers/__init__.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Raspa output parser."""
-from __future__ import absolute_import
 import os
-from six.moves import range
 
 from aiida.common import NotExistent, OutputParsingError
 from aiida.engine import ExitCode

aiida_raspa/utils/__init__.py

@@ -1,6 +1,5 @@
 # -*- coding: utf-8 -*-
 """Raspa utils."""
-from __future__ import absolute_import
 from .base_parser import parse_base_output
 from .base_input_generator import RaspaInput
 from .inspection_tools import check_widom_convergence, check_gcmc_convergence, check_gemc_convergence

aiida_raspa/utils/base_input_generator.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Basic raspa input generator."""
-from __future__ import absolute_import
 from copy import deepcopy
-import six
 
 ORDERED_ITEMS_COMPONENT_SECTION = [
     "NumberOfIdentityChanges",
@@ -63,7 +61,7 @@ def render(self):
 
                     molecule["BlockPocketsFileName"] = bps
                     molecule["BlockPockets"] = ["yes" if bp else "no" for bp in bps]
-                elif isinstance(molecule["BlockPocketsFileName"], six.string_types):
+                elif isinstance(molecule["BlockPocketsFileName"], str):
                     molecule["BlockPockets"] = "yes"
 
             if "CreateNumberOfMolecules" in molecule:

aiida_raspa/utils/base_parser.py

@@ -1,12 +1,8 @@
 # -*- coding: utf-8 -*-
 """Basic raspa output parser."""
-from __future__ import absolute_import
-from __future__ import print_function
 import re
 
 from math import isnan, isinf
-from six.moves import range
-from six.moves import zip
 
 float_base = float  # pylint: disable=invalid-name
 

aiida_raspa/utils/inspection_tools.py

@@ -1,9 +1,5 @@
 # -*- coding: utf-8 -*-
 """RASPA inspection tools"""
-from __future__ import print_function
-from __future__ import absolute_import
-
-from six.moves import range
 
 from aiida.engine import calcfunction
 from aiida.orm import Dict, Int, Str, Float

aiida_raspa/utils/other_utilities.py

@@ -1,6 +1,5 @@
 # -*- coding: utf-8 -*-
 """Other utilities."""
-from __future__ import absolute_import
 from collections import namedtuple
 from functools import wraps
 

aiida_raspa/workchains/aiida_base_restart.py

@@ -1,7 +1,6 @@
 # -*- coding: utf-8 -*-
 # pylint: disable=inconsistent-return-statements,no-member
 """Base implementation of `WorkChain` class that implements a simple automated restart mechanism for calculations."""
-from __future__ import absolute_import
 
 from aiida import orm
 from aiida.common import exceptions
@@ -58,7 +57,7 @@ class BaseRestartWorkChain(WorkChain):
 
     def __init__(self, *args, **kwargs):
         """Construct the instance."""
-        super(BaseRestartWorkChain, self).__init__(*args, **kwargs)
+        super().__init__(*args, **kwargs)
 
         if self._calculation_class is None or not issubclass(self._calculation_class, CalcJob):
             raise ValueError('no valid CalcJob class defined for `_calculation_class` attribute')
@@ -72,7 +71,7 @@ def load_instance_state(self, saved_state, load_context):
         :param saved_state: saved state of existing process instance
         :param load_context: context for loading instance state
         """
-        super(BaseRestartWorkChain, self).load_instance_state(saved_state, load_context)
+        super().load_instance_state(saved_state, load_context)
         self._load_error_handlers()
 
     def _load_error_handlers(self):
@@ -91,7 +90,7 @@ def _load_error_handlers(self):
     def define(cls, spec):
         """Define the process specification."""
         # yapf: disable
-        super(BaseRestartWorkChain, cls).define(spec)
+        super().define(spec)
         spec.input('max_iterations', valid_type=orm.Int, default=lambda: orm.Int(5),
             help='Maximum number of iterations the work chain will restart the calculation to finish successfully.')
         spec.input('clean_workdir', valid_type=orm.Bool, default=lambda: orm.Bool(False),
@@ -222,7 +221,7 @@ def results(self):
 
     def on_terminated(self):
         """Clean the working directories of all child calculations if `clean_workdir=True` in the inputs."""
-        super(BaseRestartWorkChain, self).on_terminated()
+        super().on_terminated()
 
         if self.inputs.clean_workdir.value is False:
             self.report('remote folders will not be cleaned')

aiida_raspa/workchains/base.py

@@ -1,6 +1,5 @@
 # -*- coding: utf-8 -*-
 """Base workchain to run a RASPA calculation"""
-from __future__ import absolute_import
 
 from aiida.common import AttributeDict
 from aiida.engine import while_
@@ -20,7 +19,7 @@ class RaspaBaseWorkChain(BaseRestartWorkChain):
 
     @classmethod
     def define(cls, spec):
-        super(RaspaBaseWorkChain, cls).define(spec)
+        super().define(spec)
         spec.expose_inputs(RaspaCalculation, namespace='raspa')
         spec.outline(
             cls.setup,
@@ -35,9 +34,9 @@ def define(cls, spec):
     def setup(self):
         """Call the `setup` of the `BaseRestartWorkChain` and then create the inputs dictionary in `self.ctx.inputs`.
         This `self.ctx.inputs` dictionary will be used by the `BaseRestartWorkChain` to submit the calculations in the
-        internal loop.
-        """
-        super(RaspaBaseWorkChain, self).setup()
+        internal loop."""
+
+        super().setup()
         self.ctx.inputs = AttributeDict(self.exposed_inputs(RaspaCalculation, 'raspa'))
         if "WriteBinaryRestartFileEvery" not in self.ctx.inputs.parameters["GeneralSettings"]:
             self.ctx.inputs.parameters = add_write_binary_restart(self.ctx.inputs.parameters, Int(1000))

conftest.py

@@ -1,7 +1,6 @@
 """
 For pytest initialise a test database and profile
 """
-from __future__ import absolute_import
 import pytest
 pytest_plugins = ['aiida.manage.tests.pytest_fixtures']  # pylint: disable=invalid-name
 

docs/source/conf.py

@@ -96,15 +96,15 @@
 master_doc = 'index'
 
 # General information about the project.
-project = u'aiida-raspa'
+project = 'aiida-raspa'
 copyright_first_year = "2019"
 copyright_owners = "The AiiDA Team"
 
 current_year = str(time.localtime().tm_year)
 copyright_year_string = current_year if current_year == copyright_first_year else "{}-{}".format(
     copyright_first_year, current_year)
 # pylint: disable=redefined-builtin
-copyright = u'{}, {}. All rights reserved'.format(copyright_year_string, copyright_owners)
+copyright = '{}, {}. All rights reserved'.format(copyright_year_string, copyright_owners)
 
 # The version info for the project you're documenting, acts as replacement for
 # |version| and |release|, also used in various other places throughout the

examples/simple_calculations/example_base.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Run simple RASPA calculation."""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import os
 import sys
 import click

examples/simple_calculations/example_base_restart.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Restart from simple RASPA calculation."""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import os
 import sys
 import click

examples/simple_calculations/example_binary_mixture.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Run RASPA calculation with components mixture."""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import sys
 import click
 

examples/simple_calculations/example_block_pockets_2frameworks_2molecules.py

@@ -1,7 +1,5 @@
 # -*- coding: utf-8 -*-
 """Run RASPA calculation with blocked pockets."""
-from __future__ import print_function
-from __future__ import absolute_import
 import os
 import sys
 import click

examples/simple_calculations/example_block_pockets_simple.py

@@ -1,7 +1,5 @@
 # -*- coding: utf-8 -*-
 """Run RASPA calculation with blocked pockets."""
-from __future__ import print_function
-from __future__ import absolute_import
 import os
 import sys
 import click

examples/simple_calculations/example_ff_files.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Run RASPA calculation using Local force field"""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import sys
 import os
 import click

examples/simple_calculations/example_framework_box.py

@@ -2,8 +2,6 @@
 # -*- coding: utf-8 -*-
 """Run simple RASPA calculation."""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import os
 import sys
 import click

examples/simple_calculations/example_framework_box_restart.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Run simple RASPA calculation."""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import os
 import sys
 import click

examples/simple_calculations/example_gemc_single_comp.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Run RASPA single-component GEMC calculation"""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import sys
 import click
 import pytest

examples/simple_calculations/example_gemc_single_comp_restart.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Run RASPA single-component GEMC calculation -- Restart"""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import sys
 import click
 import pytest

examples/simple_calculations/example_henry.py

@@ -1,7 +1,5 @@
 # -*- coding: utf-8 -*-
 """Run RASPA calculation to compute Henry coefficient."""
-from __future__ import print_function
-from __future__ import absolute_import
 import os
 import sys
 import click

examples/simple_calculations/example_identity.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Run simple RASPA calculation."""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import os
 import sys
 import click

examples/simple_calculations/fixme_base_binary_restart.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Restart from simple RASPA calculation."""
 
-from __future__ import print_function
-from __future__ import absolute_import
 import os
 import sys
 import click

examples/workchains/example_base_restart_timeout.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Example for RaspaBaseWorkChain."""
 
-from __future__ import absolute_import
-from __future__ import print_function
 import os
 import sys
 import click

examples/workchains/example_base_workchain_gcmc_2comp.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Two-component GCMC through RaspaBaseWorkChain"""
 
-from __future__ import absolute_import
-from __future__ import print_function
 import os
 import sys
 import click

examples/workchains/example_base_workchain_gemc_1comp.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """One-component GEMC through RaspaBaseWorkChain"""
 
-from __future__ import absolute_import
-from __future__ import print_function
 import sys
 import click
 

examples/workchains/example_base_workchain_widom_1comp.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """One-component Widom particle insertion through RaspaBaseWorkChain"""
 
-from __future__ import absolute_import
-from __future__ import print_function
 import os
 import sys
 import click

examples/workchains/example_base_workchain_widom_2comp.py

@@ -1,8 +1,6 @@
 # -*- coding: utf-8 -*-
 """Two-component Widom insertion through RaspaBaseWorkChain"""
 
-from __future__ import absolute_import
-from __future__ import print_function
 import os
 import sys
 import click