[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

pyproject.toml

@@ -118,6 +118,8 @@ requires-python = '>=3.9'
 'core.structure' = 'aiida.orm.nodes.data.structure:StructureData'
 'core.upf' = 'aiida.orm.nodes.data.upf:UpfData'
 
+[project.entry-points.'aiida.exporters']
+
 [project.entry-points.'aiida.groups']
 'core' = 'aiida.orm.groups:Group'
 'core.auto' = 'aiida.orm.groups:AutoGroup'
@@ -180,10 +182,6 @@ requires-python = '>=3.9'
 'core.arithmetic.add_multiply' = 'aiida.workflows.arithmetic.add_multiply:add_multiply'
 'core.arithmetic.multiply_add' = 'aiida.workflows.arithmetic.multiply_add:MultiplyAddWorkChain'
 
-[project.entry-points.'aiida.exporters']
-# 'core.arithmetic.add_multiply' = 'aiida.workflows.arithmetic.add_multiply:add_multiply'
-# 'core.arithmetic.multiply_add' = 'aiida.workflows.arithmetic.multiply_add:MultiplyAddWorkChain'
-
 [project.optional-dependencies]
 atomic_tools = [
   'PyCifRW~=4.4',

src/aiida/cmdline/commands/cmd_data/__init__.py

@@ -9,14 +9,15 @@
 """The `verdi data` command line interface."""
 
 from aiida.cmdline.commands.cmd_verdi import verdi
-from aiida.cmdline.utils.pluginable import Pluginable
 from aiida.cmdline.params import arguments, options, types
+from aiida.cmdline.utils.pluginable import Pluginable
 
 
 @verdi.group('data', entry_point_group='aiida.cmdline.data', cls=Pluginable)
 def verdi_data():
     """Inspect, create and manage data nodes."""
 
+
 @verdi_data.command('dump')
 @arguments.DATA()
 @options.PATH()
@@ -27,22 +28,17 @@ def data_dump(
     path,
     overwrite,
 ) -> None:
-
-    """Dump an arbitrary `Data` node entity to disk.
-
-    """
+    """Dump an arbitrary `Data` node entity to disk."""
     from aiida.tools.dumping.data import DataDumper
 
-    data_dumper = DataDumper(
-        overwrite=overwrite
-    )
+    data_dumper = DataDumper(overwrite=overwrite)
 
     print(type(data), data)
     # `data` comes as a tuple
     if len(data) > 1:
-        raise NotImplementedError("Dumping of multiple data nodes not yet supported.")
+        raise NotImplementedError('Dumping of multiple data nodes not yet supported.')
 
     # Probs shouldn't do that. Quick hack.
-    data=data[0]
+    data = data[0]
 
     data_dumper.dump(data_node=data, output_path=path)

src/aiida/cmdline/commands/cmd_group.py

@@ -633,6 +633,7 @@ def group_path_ls(path, type_string, recursive, as_table, no_virtual, with_descr
                 continue
             echo.echo(child.path, bold=not child.is_virtual)
 
+
 @verdi_group.command('dump')
 @arguments.GROUP()
 # @with_dbenv()
@@ -659,10 +660,8 @@ def group_path_ls(path, type_string, recursive, as_table, no_virtual, with_descr
 #     help='Add a filter to show only groups for which the label contains STRING.',
 # )
 def group_dump(group):
-
     print(group)
     from aiida.tools.dumping.group import GroupDumper
 
     group_dumper = GroupDumper()
     group_dumper.dump(group)
-

src/aiida/cmdline/commands/cmd_process.py

@@ -682,10 +682,7 @@ def process_dump(
 
     try:
         dump_path = process_dumper.dump(
-            process_node=process,
-            output_path=path,
-            include_attributes=include_attributes,
-            include_extras=include_extras
+            process_node=process, output_path=path, include_attributes=include_attributes, include_extras=include_extras
         )
     except FileExistsError:
         echo.echo_critical(

src/aiida/cmdline/commands/cmd_profile.py

@@ -271,6 +271,7 @@ def profile_delete(force, delete_data, profiles):
         get_config().delete_profile(profile.name, delete_storage=delete_data)
         echo.echo_success(f'Profile `{profile.name}` was deleted.')
 
+
 @verdi_profile.command('dump')
 @options.PATH()
 @arguments.PROFILE(default=defaults.get_default_profile)

src/aiida/tools/dumping/abstract.py

@@ -2,9 +2,8 @@
 # Could add saveguard file with filename based on class name or sthg like that
 #
 
-class AbstractDumper():
+
+class AbstractDumper:
     def __init__(self, overwrite, incremental):
         self.overwrite = overwrite
         self.incremental = incremental
-
-

src/aiida/tools/dumping/backup-code.py

@@ -1,12 +1,13 @@
 # Could also be a more general CollectionDumper class, actually
 
 import contextlib
-from aiida.common import timezone
-from aiida.orm import CalculationNode, Code, Computer, Group, QueryBuilder, StructureData, User, WorkflowNode
-from typing import List
-from aiida.tools.dumping.utils import _validate_make_dump_path, get_nodes_from_db
 from pathlib import Path
+from typing import List
+
+from aiida.common import timezone
+from aiida.orm import CalculationNode, WorkflowNode
 from aiida.tools.dumping.processes import ProcessDumper
+from aiida.tools.dumping.utils import get_nodes_from_db
 
 # DEFAULT_ENTITIES_TO_DUMP = [WorkflowNode, StructureData, User, Code, Computer]
 DEFAULT_ENTITIES_TO_DUMP = [CalculationNode, WorkflowNode]  # , StructureData, User, Code, Computer]
@@ -45,19 +46,18 @@ def dump(self, group):
             print(type(entity), entity, len(group_nodes))
 
             # print("ABC", aiida_entity==CalculationNode)
-            if entity==CalculationNode:
+            if entity == CalculationNode:
                 print('SELF._DUMP_CALCULATIONS_HIDDEN', len(group_nodes))
                 self._dump_calculations_hidden(calculations=group_nodes)
 
-            if entity==WorkflowNode:
+            if entity == WorkflowNode:
                 print('SELF._DUMP_WORKFLOWS_HIDDEN', len(group_nodes))
                 self._dump_workflows_hidden(workflows=group_nodes)
 
     def _dump_calculations_hidden(self, calculations):
         # ? Dump only top-level workchains, as that includes sub-workchains already
 
         for calculation in calculations:
-
             # ? Hardcode overwrite=True for now
             calculation_dumper = ProcessDumper(overwrite=True)
 
@@ -68,7 +68,6 @@ def _dump_calculations_hidden(self, calculations):
             with contextlib.suppress(FileExistsError):
                 calculation_dumper.dump(process_node=calculation, output_path=calculation_dump_path)
 
-
             # # To make development quicker
             # if iworkflow_ > 1:
             #     break

src/aiida/tools/dumping/collection.py

@@ -8,15 +8,16 @@
 ###########################################################################
 """Functionality for dumping of a Collections of AiiDA ORMs."""
 
-from aiida import orm
 import logging
 from collections import Counter
 
+from aiida import orm
+
 LOGGER = logging.getLogger(__name__)
 # TODO: Could also get the entities, or UUIDs directly, rather than just counting them here
 
-class CollectionDumper:
 
+class CollectionDumper:
     @staticmethod
     def create_entity_counter(orm_collection: orm.Group | orm.Collection | None = None):
         if orm_collection is None:
@@ -26,7 +27,6 @@ def create_entity_counter(orm_collection: orm.Group | orm.Collection | None = No
 
     @staticmethod
     def _create_entity_counter_profile():
-
         nodes = orm.QueryBuilder().append(orm.Node).all(flat=True)
         type_counter = Counter()
 
@@ -58,8 +58,6 @@ def _create_entity_counter_group(group: orm.Group | str):
 
         return type_counter
 
-
-
     # @staticmethod
     # def _create_entity_counter_storage():
     #     # ? If the group only has one WorkChain assigned to it, this will only return a count of 1 for the

src/aiida/tools/dumping/data.py

@@ -9,14 +9,15 @@
 """Functionality for dumping of Data nodes."""
 
 from __future__ import annotations
-from functools import singledispatchmethod
 
-from aiida import orm
-from aiida.orm.nodes.data.structure import StructureData
-from pathlib import Path
 import logging
+from functools import singledispatchmethod
+from pathlib import Path
+
 import yaml
 
+from aiida import orm
+from aiida.orm.nodes.data.structure import StructureData
 
 logger = logging.getLogger(__name__)
 
@@ -93,7 +94,7 @@ def _dump_code(
         file_name: str | Path | None = None,
         file_format: str = 'yaml',
         *args,
-        **kwargs
+        **kwargs,
     ):
         if output_path is None:
             output_path = Path.cwd()

src/aiida/tools/dumping/gio-dev.py

@@ -25,4 +25,4 @@ def export_structure(node, folder, **kargs): # GP: support both functions and cl
 # GP: Not specified means use the default, for now from hardcoded list, in the future reading from some defined method of the plugin
 
 # This could be entry point given in plugin
-aiida.orm.data.StructureData.export_to_dir # think to a syntax for methods
+aiida.orm.data.StructureData.export_to_dir # think to a syntax for methods

src/aiida/tools/dumping/group.py

@@ -1,4 +1,3 @@
-
 import contextlib
 import itertools
 import logging
@@ -8,16 +7,17 @@
 
 from aiida import orm
 from aiida.common import timezone
-
 from aiida.tools.dumping.collection import CollectionDumper
 from aiida.tools.dumping.process import ProcessDumper
-from aiida.tools.dumping.data import DataDumper
-
-from aiida.tools.dumping.utils import _validate_make_dump_path, get_nodes_from_db
+from aiida.tools.dumping.utils import get_nodes_from_db
 
 # DEFAULT_ENTITIES_TO_DUMP = [WorkflowNode, StructureData, User, Code, Computer]
 DEFAULT_PROCESSES_TO_DUMP = [orm.CalculationNode, orm.WorkflowNode]  # , StructureData, User, Code, Computer]
-DEFAULT_DATA_TO_DUMP = [orm.StructureData, orm.Code, orm.Computer, ]  # , StructureData, User, Code, Computer]
+DEFAULT_DATA_TO_DUMP = [
+    orm.StructureData,
+    orm.Code,
+    orm.Computer,
+]  # , StructureData, User, Code, Computer]
 DEFAULT_ENTITIES_TO_DUMP = DEFAULT_PROCESSES_TO_DUMP + DEFAULT_DATA_TO_DUMP
 
 # from aiida.common.utils import str_timedelta
@@ -77,19 +77,17 @@ def dump(self, group: orm.Group | str | None = None, output_path: Path | str | N
         # self.group_path = Path.cwd() / 'groups'
         # self.group_path = self.output_path / 'groups' / group_name
 
-      # logger.report(f'self.entity_counter for Group <{self.group}>: {self.entity_counter}')
-      # logger.report(f'Dumping calculations and workflows of group {group_name}...')
+        # logger.report(f'self.entity_counter for Group <{self.group}>: {self.entity_counter}')
+        # logger.report(f'Dumping calculations and workflows of group {group_name}...')
 
         # TODO: This shouldn't be on a per-group basis? Possibly dump all data for the whole profile.
         # TODO: Though, now that I think about it, it might actually be desirable to only limit that to the group only.
-      # logger.report(f'Dumping raw calculation data for group {group_name}...')
+        # logger.report(f'Dumping raw calculation data for group {group_name}...')
 
         logger.report(f'Dumping processes for group {group_name}...')
         self._dump_processes()
 
-
     def _dump_processes(self):
-
         if (
             sum(
                 self.entity_counter.get(orm_process_class, 0)
@@ -142,25 +140,25 @@ def _dump_processes(self):
             self._dump_calculations_hidden()
             self._link_calculations_hidden()
 
-      # logger.report(f'Dumping other data nodes of group {group_name}...')
+    # logger.report(f'Dumping other data nodes of group {group_name}...')
 
-        # TODO: Here might also be pseudo.family.sssp, not just workflows/calculations
+    # TODO: Here might also be pseudo.family.sssp, not just workflows/calculations
 
-        # for entity in self.entities_to_dump:
+    # for entity in self.entities_to_dump:
 
-        #     group_nodes = get_nodes_from_db(aiida_node_type=entity, with_group=group, flatten=True)
+    #     group_nodes = get_nodes_from_db(aiida_node_type=entity, with_group=group, flatten=True)
 
-        #     # print('_DUMP_TO_HIDDEN(SELF, AIIDA_ENTITY, AIIDA_NODES)')
-        #     # print(entity, len(group_nodes))
+    #     # print('_DUMP_TO_HIDDEN(SELF, AIIDA_ENTITY, AIIDA_NODES)')
+    #     # print(entity, len(group_nodes))
 
-        #     # print("ABC", aiida_entity==CalculationNode)
-        #     if entity==CalculationNode:
-        #         print('SELF._DUMP_CALCULATIONS_HIDDEN', len(group_nodes))
-        #         self._dump_calculations_hidden(calculations=group_nodes)
+    #     # print("ABC", aiida_entity==CalculationNode)
+    #     if entity==CalculationNode:
+    #         print('SELF._DUMP_CALCULATIONS_HIDDEN', len(group_nodes))
+    #         self._dump_calculations_hidden(calculations=group_nodes)
 
-        #     # if entity==WorkflowNode:
-        #     #     print('SELF._DUMP_WORKFLOWS_HIDDEN', len(group_nodes))
-        #     #     self._dump_workflows_hidden(workflows=group_nodes)
+    #     # if entity==WorkflowNode:
+    #     #     print('SELF._DUMP_WORKFLOWS_HIDDEN', len(group_nodes))
+    #     #     self._dump_workflows_hidden(workflows=group_nodes)
 
     def _dump_calculations_hidden(self):
         # ? Dump only top-level workchains, as that includes sub-workchains already
@@ -211,7 +209,7 @@ def _dump_link_workflows(self, link_calculations: bool = True):
             workflow_dump_path = (
                 self.output_path / 'workflows' / workflow_dumper._generate_default_dump_path(process_node=workflow_node)
             )
-          # logger.report(f'WORKFLOW_DUMP_PATH: {workflow_dump_path}')
+            # logger.report(f'WORKFLOW_DUMP_PATH: {workflow_dump_path}')
 
             workflow_dumper._dump_workflow(
                 workflow_node=workflow_node,
@@ -234,7 +232,7 @@ def _link_calculations_hidden(self):
             calculation_dump_path = calculation_dump_path / calculation_dumper._generate_default_dump_path(
                 process_node=calculation_node
             )
-          # logger.report(f'CALCULATION_DUMP_PATH: {calculation_dump_path}')
+            # logger.report(f'CALCULATION_DUMP_PATH: {calculation_dump_path}')
 
             with contextlib.suppress(FileExistsError):
                 os.symlink(link_calculations_dir / calculation_node.uuid, calculation_dump_path)