Pre-commit: Update pre-commit version and hook config

The encoding pragma is now actually removed as it was essentially only
useful for code that needed to support Python 2.

.github/workflows/validate_release_tag.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Validate that the version in the tag label matches the version of the package."""
 import argparse
 import ast

.pre-commit-config.yaml

@@ -1,11 +1,15 @@
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.2.0
+  rev: v4.5.0
   hooks:
+  - id: check-merge-conflict
+  - id: check-yaml
   - id: double-quote-string-fixer
   - id: end-of-file-fixer
   - id: fix-encoding-pragma
+    args: [--remove]
   - id: mixed-line-ending
+    args: [--fix=lf]
   - id: trailing-whitespace
 
 - repo: https://github.com/ikamensh/flynt/

docs/source/conf.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 # Configuration file for the Sphinx documentation builder.
 #
 # This file only contains a selection of the most common options. For a full

src/aiida_pseudo/__init__.py

@@ -1,3 +1,2 @@
-# -*- coding: utf-8 -*-
 """AiiDA plugin that simplifies working with pseudo potentials."""
 __version__ = '1.4.0'

src/aiida_pseudo/cli/__init__.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module for the command line interface."""
 from .family import cmd_family  # noqa: F401
 from .install import cmd_install, cmd_install_family, cmd_install_pseudo_dojo, cmd_install_sssp  # noqa: F401

src/aiida_pseudo/cli/family.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Commands to inspect or modify the contents of pseudo potential families."""
 import json
 

src/aiida_pseudo/cli/install.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Command to install a pseudo potential family."""
 import json
 import pathlib

src/aiida_pseudo/cli/list.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Commands to list instances of `PseudoPotentialFamily`."""
 import click
 from aiida.cmdline.params import options as options_core

src/aiida_pseudo/cli/params/__init__.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module for command line interface parameters."""
 from .options import *
 from .types import *

src/aiida_pseudo/cli/params/arguments.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Reusable arguments for CLI commands."""
 from aiida.cmdline.params.arguments.overridable import OverridableArgument
 

src/aiida_pseudo/cli/params/options.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Reusable options for CLI commands."""
 import functools
 import shutil

src/aiida_pseudo/cli/params/types.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Custom parameter types for command line interface commands."""
 from __future__ import annotations
 

src/aiida_pseudo/cli/root.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Command line interface `aiida-pseudo`."""
 import click
 from aiida.cmdline.groups.verdi import VerdiCommandGroup

src/aiida_pseudo/cli/utils.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Command line interface utilities."""
 from contextlib import contextmanager
 from pathlib import Path

src/aiida_pseudo/common/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Module with common resources."""

src/aiida_pseudo/common/units.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module with constants for unit conversions."""
 from pint import UnitRegistry
 

src/aiida_pseudo/data/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Module with implementations of :class:`aiida.orm.nodes.data.Data` plugins."""

src/aiida_pseudo/data/pseudo/__init__.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module with data plugins to represent pseudo potentials."""
 from .jthxml import *
 from .pseudo import *

src/aiida_pseudo/data/pseudo/jthxml.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module for data plugin to represent a pseudo potential in JTH XML format."""
 import pathlib
 import re

src/aiida_pseudo/data/pseudo/pseudo.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Base class for data types representing pseudo potentials."""
 import io
 import pathlib

src/aiida_pseudo/data/pseudo/psf.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module for data plugin to represent a pseudo potential in PSF format."""
 import pathlib
 import re

src/aiida_pseudo/data/pseudo/psml.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module for data plugin to represent a pseudo potential in PSML format."""
 import pathlib
 import re

src/aiida_pseudo/data/pseudo/psp8.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module for data plugin to represent a pseudo potential in Psp8 format."""
 import pathlib
 import typing

src/aiida_pseudo/data/pseudo/upf.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module for data plugin to represent a pseudo potential in UPF format."""
 import pathlib
 import re

src/aiida_pseudo/data/pseudo/vps.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module for data plugin to represent a pseudo potential in VPS format."""
 import pathlib
 import re

src/aiida_pseudo/groups/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Module with implementations of :class:`aiida.orm.groups.Group` plugins."""

src/aiida_pseudo/groups/family/__init__.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module with group plugins to represent pseudo potential families."""
 from .cutoffs import *
 from .pseudo import *

src/aiida_pseudo/groups/family/cutoffs.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Subclass of ``PseudoPotentialFamily`` designed to represent a family with recommended cutoffs."""
 from ..mixins import RecommendedCutoffMixin
 from .pseudo import PseudoPotentialFamily

src/aiida_pseudo/groups/family/pseudo.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Subclass of ``Group`` that serves as a base class for representing pseudo potential families."""
 import re
 from typing import List, Mapping, Optional, Tuple, Union

src/aiida_pseudo/groups/family/pseudo_dojo.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Subclass of `PseudoPotentialFamily` designed to represent a PseudoDojo configuration."""
 from __future__ import annotations
 

src/aiida_pseudo/groups/family/sssp.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Subclass of ``PseudoPotentialFamily`` designed to represent an SSSP configuration."""
 from typing import NamedTuple, Optional, Sequence
 

src/aiida_pseudo/groups/mixins/__init__.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Module containing various mixins for ``Group`` subclasses."""
 from .cutoffs import *
 

src/aiida_pseudo/groups/mixins/cutoffs.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Mixin that adds support of recommended cutoffs to a ``Group`` subclass, using its extras."""
 import warnings
 from typing import Optional

tests/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pseudo` module."""

tests/cli/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pseudo.cli` module."""

tests/cli/params/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pseudo.cli.params` module."""

tests/cli/params/test_types.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`~aiida_pseudo.cli.params.types` module."""
 import click
 import pytest

tests/cli/test_family.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the command `aiida-pseudo family`."""
 import json
 from copy import deepcopy

tests/cli/test_install.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for `aiida-pseudo install`."""
 import contextlib
 import json

tests/cli/test_list.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the command `aiida-pseudo list`."""
 from aiida_pseudo.cli import cmd_list
 from aiida_pseudo.cli.list import PROJECTIONS_VALID

tests/cli/test_root.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for CLI commands."""
 from __future__ import annotations
 

tests/cli/test_utils.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Test the command line interface utilities."""
 import shutil
 import tarfile

tests/conftest.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Configuration and fixtures for unit test suite."""
 import io
 import os

tests/data/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pseudo.data` module."""

tests/data/pseudo/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pseudo.data.pseudo` module."""

tests/data/pseudo/test_common.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests that are common to all data plugins in the :py:mod:`~aiida_pseudo.data.pseudo` module."""
 import pytest
 from aiida import plugins

tests/data/pseudo/test_jthxml.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the :py:`~aiida_pseudo.data.pseudo.jthxml` module."""
 import io
 import pathlib

tests/data/pseudo/test_pseudo.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the :py:mod:`~aiida_pseudo.data.pseudo.pseudo` module."""
 import io
 import pathlib

tests/data/pseudo/test_psf.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the :py:`~aiida_pseudo.data.pseudo.psf` module."""
 import io
 import pathlib

tests/data/pseudo/test_psml.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the :py:`~aiida_pseudo.data.pseudo.psml` module."""
 import io
 import pathlib

tests/data/pseudo/test_psp8.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the :py:`~aiida_pseudo.data.pseudo.psp8` module."""
 import io
 import pathlib

tests/data/pseudo/test_upf.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the :py:`~aiida_pseudo.data.pseudo.upf` module."""
 import io
 import pathlib

tests/data/pseudo/test_vps.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the :py:`~aiida_pseudo.data.pseudo.vps` module."""
 import io
 import pathlib

tests/groups/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pseudo.groups` module."""

tests/groups/family/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pseudo.groups.family` module."""

tests/groups/family/test_pseudo.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the `PseudoPotentialFamily` class."""
 import shutil
 

tests/groups/family/test_pseudo_dojo.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the `PseudoDojoFamily` class."""
 import pytest
 from aiida_pseudo.data.pseudo import JthXmlData, PsmlData, Psp8Data, UpfData

tests/groups/family/test_sssp.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the `SsspFamily` class."""
 import pytest
 from aiida_pseudo.data.pseudo.upf import UpfData

tests/groups/mixins/__init__.py

@@ -1,2 +1 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pseudo.groups.mixins` module."""

tests/groups/mixins/test_cutoffs.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pseudo.groups.mixins.cutoffs` module."""
 import copy