Pre-commit: Add isort (#22)

.pre-commit-config.yaml

@@ -23,6 +23,11 @@ repos:
             '--fail-on-change',
         ]
 
+-   repo: https://github.com/pycqa/isort
+    rev: '5.12.0'
+    hooks:
+    -   id: isort
+
 -   repo: https://github.com/pre-commit/mirrors-yapf
     rev: v0.31.0
     hooks:

docs/source/conf.py

@@ -6,17 +6,19 @@
 # https://www.sphinx-doc.org/en/master/usage/configuration.html
 
 from reentry import manager
+
 manager.scan()
 
 # -- Path setup --------------------------------------------------------------
 
+import os
 # If extensions (or modules to document with autodoc) are in another directory,
 # add these directories to sys.path here. If the directory is relative to the
 # documentation root, use os.path.abspath to make it absolute, like shown here.
 #
 import pathlib
-import os
 import sys
+
 sys.path.insert(0, os.path.abspath('../../'))
 
 # Symlink the examples directory to be in this working directory

examples/calculations/example_grid_gpaw_relax.py

@@ -1,7 +1,8 @@
 # -*- coding: utf-8 -*-
+from aiida import engine, orm
 from aiida.orm import load_code
 from ase.build import bulk
-from aiida import orm, engine
+
 
 def runner():
 

examples/calculations/example_pw_gpaw_relax.py

@@ -1,9 +1,6 @@
 # -*- coding: utf-8 -*-
 """Example script of how to perform a relax GPAW calculation on crystalline silicon using AiiDA."""
-from aiida import common
-from aiida import engine
-from aiida import orm
-from aiida import plugins
+from aiida import common, engine, orm, plugins
 from ase.build import bulk
 
 # Change the following value to the ``Code`` that you have configured

examples/calculations/example_pw_gpaw_scf.py

@@ -1,9 +1,6 @@
 # -*- coding: utf-8 -*-
 """Example script of how to perform an SCF GPAW calculation on crystalline silicon using AiiDA."""
-from aiida import common
-from aiida import engine
-from aiida import orm
-from aiida import plugins
+from aiida import common, engine, orm, plugins
 from ase.build import bulk
 
 # Change the following value to the ``Code`` that you have configured

examples/workflows/example_base_gpaw.py

@@ -1,9 +1,10 @@
 # -*- coding: utf-8 -*-
 
 
+from aiida import engine, orm
 from aiida.orm import load_code
 from ase.build import bulk
-from aiida import orm, engine
+
 
 def runner():
 

pyproject.toml

@@ -78,6 +78,12 @@ exclude = [
 line-length = 120
 fail-on-change = true
 
+[tool.isort]
+force_sort_within_sections = true
+include_trailing_comma = true
+line_length = 120
+multi_line_output = 3
+
 [tool.pytest.ini_options]
 filterwarnings = [
     'ignore:Creating AiiDA configuration folder.*:UserWarning'

src/aiida_ase/calculations/ase.py

@@ -1,9 +1,6 @@
 # -*- coding: utf-8 -*-
 """`CalcJob` implementation that can be used to wrap around the ASE calculators."""
-from aiida import common
-from aiida import engine
-from aiida import orm
-from aiida import plugins
+from aiida import common, engine, orm, plugins
 
 Dict = plugins.DataFactory('dict')
 StructureData = plugins.DataFactory('structure')

src/aiida_ase/parsers/ase.py

@@ -1,11 +1,10 @@
 # -*- coding: utf-8 -*-
 """Parser implementation for the ``AseCalculation``."""
 import json
-import numpy
 
-from aiida import parsers
-from aiida import plugins
+from aiida import parsers, plugins
 from ase.io import read
+import numpy
 
 Dict = plugins.DataFactory('dict')
 ArrayData = plugins.DataFactory('array')

src/aiida_ase/parsers/gpaw.py

@@ -2,11 +2,10 @@
 """Parser implementation for the ``AseCalculation``."""
 import json
 import math
-import numpy
 
-from aiida import parsers
-from aiida import plugins
+from aiida import parsers, plugins
 from ase.io import read
+import numpy
 
 Dict = plugins.DataFactory('dict')
 ArrayData = plugins.DataFactory('array')

src/aiida_ase/workflows/base.py

@@ -2,9 +2,9 @@
 """Workchain to run a GPAW calculation with automated error handling and restarts."""
 
 from aiida import orm
-from aiida.engine import while_, BaseRestartWorkChain, process_handler, ProcessHandlerReport
-from aiida.plugins import CalculationFactory
 from aiida.common import AttributeDict, exceptions
+from aiida.engine import BaseRestartWorkChain, ProcessHandlerReport, process_handler, while_
+from aiida.plugins import CalculationFactory
 
 AseCalculation = CalculationFactory('ase.ase')  # pylint: disable=invalid-name
 

tests/conftest.py

@@ -4,9 +4,8 @@
 import collections
 import re
 
-import pytest
-
 from aiida import orm
+import pytest
 
 pytest_plugins = ['aiida.manage.tests.pytest_fixtures']  # pylint: disable=invalid-name
 
@@ -96,6 +95,7 @@ def _generate_calc_job_node(entry_point_name, computer, test_name=None, inputs=N
         """
         # pylint: disable=too-many-locals
         import os
+
         from aiida.common import LinkType
         from aiida.plugins.entry_point import format_entry_point_string