[pre-commit.ci] pre-commit autoupdate (#5118)

* [pre-commit.ci] pre-commit autoupdate

updates:
- [github.com/pre-commit/pre-commit-hooks: v2.5.0 → v4.0.1](pre-commit/pre-commit-hooks@v2.5.0...v4.0.1)
- https://github.com/ikamensh/flynt/: 0.55 → 0.66

.pre-commit-config.yaml

@@ -5,7 +5,7 @@ ci:
 
 repos:
 -   repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v2.5.0
+    rev: v4.0.1
     hooks:
     -   id: double-quote-string-fixer
     -   id: end-of-file-fixer
@@ -21,7 +21,7 @@ repos:
 
 
 -   repo: https://github.com/ikamensh/flynt/
-    rev: '0.55'
+    rev: '0.66'
     hooks:
     -   id: flynt
         args: [

aiida/backends/djsite/db/migrations/__init__.py

@@ -251,12 +251,12 @@ def _deserialize_attribute(mainitem, subitems, sep, original_class=None, origina
 
     if mainitem['datatype'] in ['none', 'bool', 'int', 'float', 'txt']:
         if subitems:
-            raise DeserializationException("'{}' is of a base type, " 'but has subitems!'.format(mainitem.key))
+            raise DeserializationException(f"'{mainitem.key}' is of a base type, but has subitems!")
         return _deserialize_basic_type(mainitem)
 
     if mainitem['datatype'] == 'date':
         if subitems:
-            raise DeserializationException("'{}' is of a base type, " 'but has subitems!'.format(mainitem.key))
+            raise DeserializationException(f"'{mainitem.key}' is of a base type, but has subitems!")
         if is_naive(mainitem['dval']):
             return make_aware(mainitem['dval'], get_current_timezone())
         return mainitem['dval']
@@ -396,8 +396,7 @@ def validate_key(key):
             raise ValidationError('The key cannot be an empty string.')
         if AIIDA_ATTRIBUTE_SEP in key:
             raise ValidationError(
-                "The separator symbol '{}' cannot be present "
-                'in the key of attributes, extras, etc.'.format(AIIDA_ATTRIBUTE_SEP)
+                f"The separator symbol '{AIIDA_ATTRIBUTE_SEP}' cannot be present in the key of attributes, extras, etc."
             )
 
     def get_value_for_node(self, dbnode, key):

aiida/backends/sqlalchemy/migrations/versions/ea2f50e7f615_dblog_create_uuid_column.py

@@ -46,7 +46,7 @@ def set_new_uuid(connection):
         uuids.add(get_new_uuid())
 
     # Create the key/value pairs
-    key_values = ','.join("({}, '{}')".format(curr_id, curr_uuid) for curr_id, curr_uuid in zip(ids, uuids))
+    key_values = ','.join(f"({curr_id}, '{curr_uuid}')" for curr_id, curr_uuid in zip(ids, uuids))
 
     update_stm = f"""
         UPDATE db_dblog as t SET

aiida/cmdline/commands/cmd_computer.py

@@ -483,7 +483,7 @@ def computer_test(user, print_traceback, computer):
 
                     if print_traceback:
                         message += '\n  Full traceback:\n'
-                        message += '\n'.join(['  {}'.format(l) for l in traceback.format_exc().splitlines()])
+                        message += '\n'.join([f'  {l}' for l in traceback.format_exc().splitlines()])
                     else:
                         message += '\n  Use the `--print-traceback` option to see the full traceback.'
 
@@ -512,7 +512,7 @@ def computer_test(user, print_traceback, computer):
 
         if print_traceback:
             message += '\n  Full traceback:\n'
-            message += '\n'.join(['  {}'.format(l) for l in traceback.format_exc().splitlines()])
+            message += '\n'.join([f'  {l}' for l in traceback.format_exc().splitlines()])
         else:
             message += '\n  Use the `--print-traceback` option to see the full traceback.'
 

aiida/cmdline/commands/cmd_data/cmd_show.py

@@ -69,10 +69,7 @@ def _show_jmol(exec_name, trajectory_list, **kwargs):
             echo.echo_error(f'the call to {exec_name} ended with an error.')
         except OSError as err:
             if err.errno == 2:
-                echo.echo_critical(
-                    "No executable '{}' found. Add to the path, "
-                    'or try with an absolute path.'.format(exec_name)
-                )
+                echo.echo_critical(f"No executable '{exec_name}' found. Add to the path, or try with an absolute path.")
             else:
                 raise
 
@@ -100,10 +97,7 @@ def _show_xcrysden(exec_name, object_list, **kwargs):
             echo.echo_error(f'the call to {exec_name} ended with an error.')
         except OSError as err:
             if err.errno == 2:
-                echo.echo_critical(
-                    "No executable '{}' found. Add to the path, "
-                    'or try with an absolute path.'.format(exec_name)
-                )
+                echo.echo_critical(f"No executable '{exec_name}' found. Add to the path, or try with an absolute path.")
             else:
                 raise
 
@@ -162,10 +156,7 @@ def _show_vesta(exec_name, structure_list):
             echo.echo_error(f'the call to {exec_name} ended with an error.')
         except OSError as err:
             if err.errno == 2:
-                echo.echo_critical(
-                    "No executable '{}' found. Add to the path, "
-                    'or try with an absolute path.'.format(exec_name)
-                )
+                echo.echo_critical(f"No executable '{exec_name}' found. Add to the path, or try with an absolute path.")
             else:
                 raise
 
@@ -193,10 +184,7 @@ def _show_vmd(exec_name, structure_list):
             echo.echo_error(f'the call to {exec_name} ended with an error.')
         except OSError as err:
             if err.errno == 2:
-                echo.echo_critical(
-                    "No executable '{}' found. Add to the path, "
-                    'or try with an absolute path.'.format(exec_name)
-                )
+                echo.echo_critical(f"No executable '{exec_name}' found. Add to the path, or try with an absolute path.")
             else:
                 raise
 

aiida/cmdline/commands/cmd_verdi.py

@@ -56,7 +56,7 @@ def fail_with_suggestions(self, ctx, cmd_name):
             matches = [c for c in sorted(self.list_commands(ctx)) if c.startswith(cmd_name)][:3]
 
         if matches:
-            formatted = '\n'.join('\t{}'.format(m) for m in sorted(matches))
+            formatted = '\n'.join(f'\t{m}' for m in sorted(matches))
             ctx.fail(f'`{cmd_name}` is not a {self.name} command.\n\nThe most similar commands are:\n{formatted}')
         else:
             ctx.fail(f'`{cmd_name}` is not a {self.name} command.\n\nNo similar commands found.')

aiida/common/utils.py

@@ -260,15 +260,9 @@ def are_dir_trees_equal(dir1, dir2):
     # If the directories contain the same files, compare the common files
     (_, mismatch, errors) = filecmp.cmpfiles(dir1, dir2, dirs_cmp.common_files, shallow=False)
     if mismatch:
-        return (
-            False, 'The following files in the directories {} and {} '
-            "don't match: {}".format(dir1, dir2, mismatch)
-        )
+        return (False, f"The following files in the directories {dir1} and {dir2} don't match: {mismatch}")
     if errors:
-        return (
-            False, 'The following files in the directories {} and {} '
-            "aren't regular: {}".format(dir1, dir2, errors)
-        )
+        return (False, f"The following files in the directories {dir1} and {dir2} aren't regular: {errors}")
 
     for common_dir in dirs_cmp.common_dirs:
         new_dir1 = os.path.join(dir1, common_dir)

aiida/orm/nodes/data/array/bands.py

@@ -38,7 +38,7 @@ def prepare_header_comment(uuid, plot_info, comment_char='#'):
     for label in plot_info['raw_labels']:
         filetext.append(f'\t{label[1]}\t{label[0]:.8f}')
 
-    return '\n'.join('{} {}'.format(comment_char, line) for line in filetext)
+    return '\n'.join(f'{comment_char} {line}' for line in filetext)
 
 
 def find_bandgap(bandsdata, number_electrons=None, fermi_energy=None):
@@ -1024,7 +1024,7 @@ def _prepare_gnuplot(
         # first prepare the xy coordinates of the sets
         raw_data, _ = self._prepare_dat_blocks(plot_info, comments=comments)
 
-        xtics_string = ', '.join('"{}" {}'.format(label, pos) for pos, label in plot_info['labels'])
+        xtics_string = ', '.join(f'"{label}" {pos}' for pos, label in plot_info['labels'])
 
         script = []
         # Start with some useful comments

aiida/orm/nodes/data/array/trajectory.py

@@ -440,7 +440,7 @@ def _prepare_xsf(self, index=None, main_file_name=''):  # pylint: disable=unused
         for idx in indices:
             return_string += f'PRIMVEC {idx + 1}\n'
             for cell_vector in cells[idx]:
-                return_string += ' '.join(['{:18.5f}'.format(i) for i in cell_vector])
+                return_string += ' '.join([f'{i:18.5f}' for i in cell_vector])
                 return_string += '\n'
             return_string += f'PRIMCOORD {idx + 1}\n'
             return_string += f'{nat} 1\n'

aiida/orm/nodes/data/code.py

@@ -282,8 +282,7 @@ def _validate(self):
                 )
             if self.get_local_executable() not in self.list_object_names():
                 raise exceptions.ValidationError(
-                    "The local executable '{}' is not in the list of "
-                    'files of this code'.format(self.get_local_executable())
+                    f"The local executable '{self.get_local_executable()}' is not in the list of files of this code"
                 )
         else:
             if self.list_object_names():

aiida/orm/nodes/data/structure.py

@@ -955,10 +955,7 @@ def _validate(self):
         counts = Counter([k.name for k in kinds])
         for count in counts:
             if counts[count] != 1:
-                raise ValidationError(
-                    "Kind with name '{}' appears {} times "
-                    'instead of only one'.format(count, counts[count])
-                )
+                raise ValidationError(f"Kind with name '{count}' appears {counts[count]} times instead of only one")
 
         try:
             # This will try to create the sites objects
@@ -987,7 +984,7 @@ def _prepare_xsf(self, main_file_name=''):  # pylint: disable=unused-argument
 
         return_string = 'CRYSTAL\nPRIMVEC 1\n'
         for cell_vector in self.cell:
-            return_string += ' '.join(['%18.10f' % i for i in cell_vector])
+            return_string += ' '.join([f'{i:18.10f}' for i in cell_vector])
             return_string += '\n'
         return_string += 'PRIMCOORD 1\n'
         return_string += f'{int(len(sites))} 1\n'
@@ -1373,8 +1370,7 @@ def append_site(self, site):
 
         if site.kind_name not in [kind.name for kind in self.kinds]:
             raise ValueError(
-                "No kind with name '{}', available kinds are: "
-                '{}'.format(site.kind_name, [kind.name for kind in self.kinds])
+                f"No kind with name '{site.kind_name}', available kinds are: {[kind.name for kind in self.kinds]}"
             )
 
         # If here, no exceptions have been raised, so I add the site.

aiida/schedulers/plugins/direct.py

@@ -224,10 +224,7 @@ def _parse_joblist_output(self, retval, stdout, stderr):
 
         filtered_stderr = '\n'.join(l for l in stderr.split('\n'))
         if filtered_stderr.strip():
-            self.logger.warning(
-                'Warning in _parse_joblist_output, non-empty '
-                "(filtered) stderr='{}'".format(filtered_stderr)
-            )
+            self.logger.warning(f"Warning in _parse_joblist_output, non-empty (filtered) stderr='{filtered_stderr}'")
             if retval != 0:
                 raise SchedulerError('Error during direct execution parsing (_parse_joblist_output function)')
 
@@ -243,10 +240,7 @@ def _parse_joblist_output(self, retval, stdout, stderr):
             this_job.job_id = job[0]
 
             if len(job) < 3:
-                raise SchedulerError(
-                    'Unexpected output from the scheduler, '
-                    "not enough fields in line '{}'".format(line)
-                )
+                raise SchedulerError(f"Unexpected output from the scheduler, not enough fields in line '{line}'")
 
             try:
                 job_state_string = job[1][0]  # I just check the first character
@@ -258,10 +252,7 @@ def _parse_joblist_output(self, retval, stdout, stderr):
                     this_job.job_state = \
                         _MAP_STATUS_PS[job_state_string]
                 except KeyError:
-                    self.logger.warning(
-                        "Unrecognized job_state '{}' for job "
-                        'id {}'.format(job_state_string, this_job.job_id)
-                    )
+                    self.logger.warning(f"Unrecognized job_state '{job_state_string}' for job id {this_job.job_id}")
                     this_job.job_state = JobState.UNDETERMINED
 
             try:

aiida/schedulers/plugins/lsf.py

@@ -555,10 +555,7 @@ def _parse_joblist_output(self, retval, stdout, stderr):
             try:
                 job_state_string = _MAP_STATUS_LSF[job_state_raw]
             except KeyError:
-                self.logger.warning(
-                    "Unrecognized job_state '{}' for job "
-                    'id {}'.format(job_state_raw, this_job.job_id)
-                )
+                self.logger.warning(f"Unrecognized job_state '{job_state_raw}' for job id {this_job.job_id}")
                 job_state_string = JobState.UNDETERMINED
 
             this_job.job_state = job_state_string

aiida/schedulers/plugins/sge.py

@@ -366,9 +366,7 @@ def _parse_joblist_output(self, retval, stdout, stderr):
                 self.logger.error(f'Error in sge._parse_joblist_output:no job id is given, stdout={stdout}')
                 raise SchedulerError('Error in sge._parse_joblist_output: no job id is given')
             except IndexError:
-                self.logger.error("No 'job_number' given for job index {} in "
-                                  'job list, stdout={}'.format(jobs.index(job) \
-                                                               , stdout))
+                self.logger.error(f"No 'job_number' given for job index {jobs.index(job)} in job list, stdout={stdout}")
                 raise IndexError('Error in sge._parse_joblist_output: no job id is given')
 
             try:
@@ -378,13 +376,10 @@ def _parse_joblist_output(self, retval, stdout, stderr):
                 try:
                     this_job.job_state = _MAP_STATUS_SGE[job_state_string]
                 except KeyError:
-                    self.logger.warning(
-                        "Unrecognized job_state '{}' for job "
-                        'id {}'.format(job_state_string, this_job.job_id)
-                    )
+                    self.logger.warning(f"Unrecognized job_state '{job_state_string}' for job id {this_job.job_id}")
                     this_job.job_state = JobState.UNDETERMINED
             except IndexError:
-                self.logger.warning("No 'job_state' field for job id {} in" 'stdout={}'.format(this_job.job_id, stdout))
+                self.logger.warning(f"No 'job_state' field for job id {this_job.job_id} instdout={stdout}")
                 this_job.job_state = JobState.UNDETERMINED
 
             try:
@@ -432,9 +427,7 @@ def _parse_joblist_output(self, retval, stdout, stderr):
                         )
                 except IndexError:
                     self.logger.warning(
-                        "No 'JB_submission_time' and no "
-                        "'JAT_start_time' field for job "
-                        'id {}'.format(this_job.job_id)
+                        f"No 'JB_submission_time' and no 'JAT_start_time' field for job id {this_job.job_id}"
                     )
 
             # There is also cpu_usage, mem_usage, io_usage information available:

aiida/schedulers/plugins/slurm.py

@@ -530,10 +530,7 @@ def _parse_joblist_output(self, retval, stdout, stderr):
             try:
                 job_state_string = _MAP_STATUS_SLURM[job_state_raw]
             except KeyError:
-                self.logger.warning(
-                    "Unrecognized job_state '{}' for job "
-                    'id {}'.format(job_state_raw, this_job.job_id)
-                )
+                self.logger.warning(f"Unrecognized job_state '{job_state_raw}' for job id {this_job.job_id}")
                 job_state_string = JobState.UNDETERMINED
             # QUEUED_HELD states are not specific states in SLURM;
             # they are instead set with state QUEUED, and then the

aiida/tools/dbimporters/plugins/cod.py

@@ -97,7 +97,7 @@ def _double_clause(self, key, alias, values, precision):
         for value in values:
             if not isinstance(value, int) and not isinstance(value, float):
                 raise ValueError(f"incorrect value for keyword '{alias}' only integers and floats are accepted")
-        return ' OR '.join('{} BETWEEN {} AND {}'.format(key, d - precision, d + precision) for d in values)
+        return ' OR '.join(f'{key} BETWEEN {d - precision} AND {d + precision}' for d in values)
 
     length_precision = 0.001
     angle_precision = 0.001

aiida/tools/dbimporters/plugins/icsd.py

@@ -128,7 +128,7 @@ def _str_fuzzy_clause(self, key, alias, values):
         for value in values:
             if not isinstance(value, int) and not isinstance(value, str):
                 raise ValueError("incorrect value for keyword '" + alias + ' only integers and strings are accepted')
-        return ' OR '.join("{} LIKE '%{}%'".format(key, s) for s in values)
+        return ' OR '.join(f"{key} LIKE '%{s}%'" for s in values)
 
     def _composition_clause(self, key, alias, values):  # pylint: disable=unused-argument
         """
@@ -152,7 +152,7 @@ def _double_clause(self, key, alias, values, precision):
         for value in values:
             if not isinstance(value, int) and not isinstance(value, float):
                 raise ValueError("incorrect value for keyword '" + alias + ' only integers and floats are accepted')
-        return ' OR '.join('{} BETWEEN {} AND {}'.format(key, d - precision, d + precision) for d in values)
+        return ' OR '.join(f'{key} BETWEEN {d - precision} AND {d + precision}' for d in values)
 
     def _crystal_system_clause(self, key, alias, values):
         """

aiida/tools/dbimporters/plugins/nninc.py

@@ -22,10 +22,7 @@ def _str_clause(self, key, alias, values):
         Returns part of HTTP GET query for querying string fields.
         """
         if not isinstance(values, str):
-            raise ValueError(
-                "incorrect value for keyword '{}' -- only "
-                'strings and integers are accepted'.format(alias)
-            )
+            raise ValueError(f"incorrect value for keyword '{alias}' -- only strings and integers are accepted")
         return f'{key}={values}'
 
     _keywords = {

aiida/tools/importexport/dbimport/backends/django.py

@@ -144,7 +144,7 @@ def import_data_dj(
             raise exceptions.DanglingLinkError(
                 'The import file refers to {} nodes with unknown UUID, therefore it cannot be imported. Either first '
                 'import the unknown nodes, or export also the parents when exporting. The unknown UUIDs are:\n'
-                ''.format(len(unknown_nodes)) + '\n'.join('* {}'.format(uuid) for uuid in unknown_nodes)
+                ''.format(len(unknown_nodes)) + '\n'.join(f'* {uuid}' for uuid in unknown_nodes)
             )
 
         ###################################

aiida/tools/importexport/dbimport/backends/sqla.py

@@ -152,7 +152,7 @@ def import_data_sqla(
             raise exceptions.DanglingLinkError(
                 'The import file refers to {} nodes with unknown UUID, therefore it cannot be imported. Either first '
                 'import the unknown nodes, or export also the parents when exporting. The unknown UUIDs are:\n'
-                ''.format(len(unknown_nodes)) + '\n'.join('* {}'.format(uuid) for uuid in unknown_nodes)
+                ''.format(len(unknown_nodes)) + '\n'.join(f'* {uuid}' for uuid in unknown_nodes)
             )
 
         ###################################

aiida/tools/importexport/dbimport/utils.py

@@ -75,8 +75,7 @@ def merge_comment(incoming_comment, comment_mode):
     # Invalid comment_mode
     else:
         raise exceptions.ImportValidationError(
-            'Unknown comment_mode value: {}. Should be '
-            "either 'newest' or 'overwrite'".format(comment_mode)
+            f"Unknown comment_mode value: {comment_mode}. Should be either 'newest' or 'overwrite'"
         )
 
 

tests/backends/aiida_django/migrations/test_migrations_0037_attributes_extras_settings_json.py

@@ -293,8 +293,7 @@ def validate_key(cls, key):
             raise ValidationError('The key cannot be an empty string.')
         if AIIDA_ATTRIBUTE_SEP in key:
             raise ValidationError(
-                "The separator symbol '{}' cannot be present "
-                'in the key of attributes, extras, etc.'.format(AIIDA_ATTRIBUTE_SEP)
+                f"The separator symbol '{AIIDA_ATTRIBUTE_SEP}' cannot be present in the key of attributes, extras, etc."
             )
 
     @classmethod