pre-commit run --all-files

src/aiida_wannier90_workflows/calculations/split.py

@@ -1,4 +1,5 @@
 """Calculations for gw2wannier90.py."""
+
 from aiida import orm
 from aiida.common import datastructures
 from aiida.engine import CalcJob

src/aiida_wannier90_workflows/cli/group.py

@@ -1,4 +1,5 @@
 """Commands to manipulate groups of `Wannier90BandsWorkChain`."""
+
 import click
 
 from aiida import orm

src/aiida_wannier90_workflows/cli/list.py

@@ -1,4 +1,5 @@
 """Commands to list instances of `Wannier90BandsWorkChain`."""
+
 import click
 
 from aiida import orm

src/aiida_wannier90_workflows/cli/node.py

@@ -1,4 +1,5 @@
 """Command line interface `aiida-wannier90-workflows`."""
+
 import click
 
 from aiida import orm

src/aiida_wannier90_workflows/cli/params.py

@@ -1,4 +1,5 @@
 """Module for the workflow parameter type."""
+
 import typing as ty
 
 import click

src/aiida_wannier90_workflows/cli/root.py

@@ -1,4 +1,5 @@
 """Command line interface `aiida-wannier90-workflows`."""
+
 import click
 
 from aiida.cmdline.groups import VerdiCommandGroup

src/aiida_wannier90_workflows/cli/statistics.py

@@ -1,4 +1,5 @@
 """Commands to manipulate groups of `Wannier90BandsWorkChain`."""
+
 import click
 
 from aiida.cmdline.params import types

src/aiida_wannier90_workflows/common/types.py

@@ -1,4 +1,5 @@
 """Module with common data types."""
+
 import enum
 
 

src/aiida_wannier90_workflows/parsers/split.py

@@ -2,6 +2,7 @@
 
 Register parsers via the "aiida.parsers" entry point in setup.json.
 """
+
 import typing as ty
 
 from aiida import orm

src/aiida_wannier90_workflows/utils/bands/__init__.py

@@ -1,4 +1,5 @@
 """Utility functions for band structure."""
+
 import typing as ty
 
 import numpy as np

src/aiida_wannier90_workflows/utils/code.py

@@ -1,4 +1,5 @@
 """Functions for codes."""
+
 import typing as ty
 
 from aiida import orm

src/aiida_wannier90_workflows/utils/kpoints.py

@@ -1,4 +1,5 @@
 """Functions for processing kpoints."""
+
 import typing as ty
 
 import numpy as np

src/aiida_wannier90_workflows/utils/parser/center.py

@@ -159,9 +159,9 @@ def find_wf_nearest_atom(
         # 0th: atom index
         supercell_translation_with_atoms[idx_start:idx_stop, 0] = iatom
         # 1-3th: supercell translation
-        supercell_translation_with_atoms[
-            idx_start:idx_stop, 1:
-        ] = supercell_translations
+        supercell_translation_with_atoms[idx_start:idx_stop, 1:] = (
+            supercell_translations
+        )
 
     # KD tree for to find nearest neighbours
     kdtree = cKDTree(supercell_with_atoms)

src/aiida_wannier90_workflows/utils/pseudo/__init__.py

@@ -1,4 +1,5 @@
 """Utility functions for pseudo potential family."""
+
 import typing as ty
 
 from aiida import orm

src/aiida_wannier90_workflows/utils/pseudo/data/__init__.py

@@ -1,4 +1,5 @@
 """Utility functions for pseudo potential metadata."""
+
 import json
 import os
 import typing as ty

src/aiida_wannier90_workflows/utils/pseudo/upf.py

@@ -1,4 +1,5 @@
 """Utility functions for parsing pseudo potential file."""
+
 import xml.etree.ElementTree as ET
 
 from aiida import orm

src/aiida_wannier90_workflows/utils/scdm.py

@@ -1,4 +1,5 @@
 """Functions for SCDM fitting."""
+
 import typing as ty
 
 import numpy as np

src/aiida_wannier90_workflows/utils/structure.py

@@ -1,4 +1,5 @@
 """Functions for structures."""
+
 import pathlib
 import typing as ty
 

src/aiida_wannier90_workflows/utils/workflows/__init__.py

@@ -1,4 +1,5 @@
 """Utility functions for manipulating nodes."""
+
 from aiida import orm
 
 

src/aiida_wannier90_workflows/utils/workflows/builder/projections.py

@@ -1,4 +1,5 @@
 """Functions to guess Wannier90 projections."""
+
 import typing as ty
 
 from aiida_quantumespresso.common.types import ElectronicType

src/aiida_wannier90_workflows/utils/workflows/builder/serializer.py

@@ -1,4 +1,5 @@
 """Functions for serialize builder."""
+
 import typing as ty
 
 import numpy as np

src/aiida_wannier90_workflows/utils/workflows/builder/setter.py

@@ -1,4 +1,5 @@
 """Functions for changing builder."""
+
 import typing as ty
 
 from aiida import orm

src/aiida_wannier90_workflows/utils/workflows/group.py

@@ -1,4 +1,5 @@
 """Functions for group of workchains."""
+
 import typing as ty
 
 from aiida import orm

src/aiida_wannier90_workflows/utils/workflows/plot/distance.py

@@ -1,4 +1,5 @@
 """Functions for analyzing the band distances of WorkChain results."""
+
 import typing as ty
 
 import numpy as np

src/aiida_wannier90_workflows/utils/workflows/pw.py

@@ -1,4 +1,5 @@
 """Utility functions for processing pw.x related workchains."""
+
 import typing as ty
 
 from aiida import orm

src/aiida_wannier90_workflows/workflows/bands.py

@@ -1,4 +1,5 @@
 """WorkChain to automatically calculate Wannier band structure."""
+
 import pathlib
 import typing as ty
 

src/aiida_wannier90_workflows/workflows/base/open_grid.py

@@ -1,4 +1,5 @@
 """Wrapper workchain for OpenGridCalculation to automatically handle several errors."""
+
 import pathlib
 import typing as ty
 

src/aiida_wannier90_workflows/workflows/base/projwfc.py

@@ -1,4 +1,5 @@
 """Wrapper workchain for ProjwfcCalculation to automatically handle several errors."""
+
 import pathlib
 import typing as ty
 

src/aiida_wannier90_workflows/workflows/base/pw2wannier90.py

@@ -1,4 +1,5 @@
 """Wrapper workchain for Pw2wannier90Calculation to automatically handle several errors."""
+
 import pathlib
 import typing as ty
 

src/aiida_wannier90_workflows/workflows/base/qebaserestart.py

@@ -1,4 +1,5 @@
 """Wrapper workchain for BaseRestartWorkChain to automatically handle several QE errors."""
+
 import re
 
 from aiida import orm
@@ -171,9 +172,9 @@ def handle_output_stdout_incomplete(self, calculation):
                             # This should not happen, in this case the cmdline is wrong
                             continue
                         try:
-                            cmdline[
-                                idx + 1
-                            ] = f"{int(cmdline[idx + 1]) // self._mpi_proc_reduce_factor}"
+                            cmdline[idx + 1] = (
+                                f"{int(cmdline[idx + 1]) // self._mpi_proc_reduce_factor}"
+                            )
                         except ValueError:
                             continue
                 settings["cmdline"] = cmdline

src/aiida_wannier90_workflows/workflows/base/wannier90.py

@@ -1,4 +1,5 @@
 """Wrapper workchain for `Wannier90Calculation` to automatically handle several errors."""
+
 import pathlib
 import typing as ty
 

src/aiida_wannier90_workflows/workflows/open_grid.py

@@ -1,4 +1,5 @@
 """Wannierisation workflow using open_grid.x to bypass the nscf step."""
+
 # pylint: disable=protected-access
 import pathlib
 import typing as ty

src/aiida_wannier90_workflows/workflows/optimize.py

@@ -1,4 +1,5 @@
 """Workchain to automatically optimize dis_proj_min/max for projectability disentanglement."""
+
 import pathlib
 import typing as ty
 import warnings

src/aiida_wannier90_workflows/workflows/projwfcbands.py

@@ -1,4 +1,5 @@
 """WorkChain to automatically calculate QE projected band structure."""
+
 import pathlib
 import typing as ty
 

src/aiida_wannier90_workflows/workflows/split.py

@@ -1,4 +1,5 @@
 """Workchain to automatically optimize dis_proj_min/max for projectability disentanglement."""
+
 import copy
 import pathlib
 import typing as ty
@@ -492,9 +493,9 @@ def prepare_val_inputs(self):
             inputs["structure"] = self.ctx["current_structure"]
 
         if self.should_run_split():
-            inputs[
-                "remote_input_folder"
-            ] = self.ctx.workchain_split.outputs.remote_folder_val
+            inputs["remote_input_folder"] = (
+                self.ctx.workchain_split.outputs.remote_folder_val
+            )
 
         if self.should_run_valcond():
             parameters = inputs["parameters"].get_dict()
@@ -573,9 +574,9 @@ def prepare_cond_inputs(self):
             inputs["structure"] = self.ctx["current_structure"]
 
         if self.should_run_split():
-            inputs[
-                "remote_input_folder"
-            ] = self.ctx.workchain_split.outputs.remote_folder_cond
+            inputs["remote_input_folder"] = (
+                self.ctx.workchain_split.outputs.remote_folder_cond
+            )
 
         if self.should_run_valcond():
             parameters = inputs["parameters"].get_dict()

src/aiida_wannier90_workflows/workflows/wannier90.py

@@ -1,4 +1,5 @@
 """Base class for Wannierisation workflow."""
+
 # pylint: disable=protected-access
 import pathlib
 import typing as ty
@@ -786,9 +787,9 @@ def prepare_pw2wannier90_inputs(self):
             if "workchain_projwfc" not in self.ctx:
                 raise ValueError("Needs to run projwfc for SCDM projection")
             base_inputs["bands"] = self.ctx.workchain_projwfc.outputs.bands
-            base_inputs[
-                "bands_projections"
-            ] = self.ctx.workchain_projwfc.outputs.projections
+            base_inputs["bands_projections"] = (
+                self.ctx.workchain_projwfc.outputs.projections
+            )
 
         inputs["parent_folder"] = self.ctx.current_folder
         inputs["nnkp_file"] = self.ctx.workchain_wannier90_pp.outputs.nnkp_file

tests/cli/test_commands.py

@@ -1,4 +1,5 @@
 """Tests for CLI commands."""
+
 from click import Context, Group
 
 from aiida_wannier90_workflows.cli import cmd_root

tests/utils/conftest.py

@@ -1,4 +1,5 @@
 """Fixtures for testing bands."""
+
 import pytest
 
 # pylint: disable=redefined-outer-name,too-many-statements

tests/utils/test_bands.py

@@ -1,4 +1,5 @@
 """Unit tests for the :py:mod:`~aiida_quantumespresso.utils.bands` module."""
+
 import numpy as np
 
 

tests/utils/test_kpoints.py

@@ -1,4 +1,5 @@
 """Unit tests for the :py:mod:`~aiida_quantumespresso.utils.kpoints` module."""
+
 import numpy as np
 
 from aiida import orm

tests/utils/workflows/test_builder.py

@@ -1,4 +1,5 @@
 """Unit tests for the :py:mod:`~aiida_quantumespresso.utils.workflows.builder` module."""
+
 import numpy as np
 import pytest
 

tests/workflows/__init__.py

@@ -1,4 +1,5 @@
 """Tests for the `Wannier90WorkChain` class."""
+
 from aiida.engine.utils import instantiate_process
 from aiida.manage.manager import get_manager
 

tests/workflows/base/test_open_grid.py

@@ -1,4 +1,5 @@
 """Tests for the `OpenGridBaseWorkChain` class."""
+
 import pytest
 
 from aiida.common import AttributeDict

tests/workflows/base/test_projwfc.py

@@ -1,4 +1,5 @@
 """Tests for the `ProjwfcBaseWorkChain` class."""
+
 import pytest
 
 from aiida.common import AttributeDict

tests/workflows/base/test_pw2wannier90.py

@@ -1,4 +1,5 @@
 """Tests for the `Pw2wannier90BaseWorkChain` class."""
+
 import pytest
 
 from aiida.common import AttributeDict

tests/workflows/base/test_wannier90.py

@@ -1,4 +1,5 @@
 """Tests for the `Wannier90BaseWorkChain` class."""
+
 import pytest
 
 from aiida.common import AttributeDict

tests/workflows/conftest.py

@@ -1,4 +1,5 @@
 """Fixtures for testing workflows."""
+
 from pathlib import Path
 
 from plumpy import ProcessState

tests/workflows/protocols/base/test_open_grid.py

@@ -1,4 +1,5 @@
 """Tests for the ``OpenGridBaseWorkChain.get_builder_from_protocol`` method."""
+
 from aiida.engine import ProcessBuilder
 
 from aiida_wannier90_workflows.workflows.base.open_grid import OpenGridBaseWorkChain

tests/workflows/protocols/base/test_projwfc.py

@@ -1,4 +1,5 @@
 """Tests for the ``ProjwfcBaseWorkChain.get_builder_from_protocol`` method."""
+
 from aiida.engine import ProcessBuilder
 
 from aiida_wannier90_workflows.workflows.base.projwfc import ProjwfcBaseWorkChain

tests/workflows/protocols/base/test_pw2wannier90.py

@@ -1,4 +1,5 @@
 """Tests for the ``Pw2wannier90BaseWorkChain.get_builder_from_protocol`` method."""
+
 import pytest
 
 from aiida.engine import ProcessBuilder

tests/workflows/protocols/base/test_wannier90.py

@@ -1,4 +1,5 @@
 """Tests for the ``Wannier90BaseWorkChain.get_builder_from_protocol`` method."""
+
 import pytest
 
 from aiida.engine import ProcessBuilder

tests/workflows/protocols/test_protocols.py

@@ -1,4 +1,5 @@
 """General tests for the protocol methods."""
+
 import pytest
 
 from aiida_wannier90_workflows.workflows.bands import Wannier90BandsWorkChain

tests/workflows/test_wannier90.py

@@ -1,4 +1,5 @@
 """Tests for the `Wannier90WorkChain` class."""
+
 import io
 
 from plumpy.process_states import ProcessState