🔧 Devops: Switch to ruff for linting/formatting

.github/workflows/validate_release_tag.py

@@ -1,5 +1,6 @@
 # -*- coding: utf-8 -*-
 """Validate that the version in the tag label matches the version of the package."""
+
 import argparse
 import ast
 from pathlib import Path
@@ -17,8 +18,11 @@ def get_version_from_module(content: str) -> str:
 
     try:
         return next(
-            ast.literal_eval(statement.value) for statement in module.body if isinstance(statement, ast.Assign)
-            for target in statement.targets if isinstance(target, ast.Name) and target.id == '__version__'
+            ast.literal_eval(statement.value)
+            for statement in module.body
+            if isinstance(statement, ast.Assign)
+            for target in statement.targets
+            if isinstance(target, ast.Name) and target.id == '__version__'
         )
     except StopIteration as exception:
         raise IOError('Unable to find the `__version__` attribute in the module.') from exception

.pre-commit-config.yaml

@@ -1,50 +1,25 @@
 repos:
 -   repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: 'v4.2.0'
+    rev: v4.2.0
     hooks:
-    -   id: double-quote-string-fixer
     -   id: end-of-file-fixer
     -   id: fix-encoding-pragma
     -   id: mixed-line-ending
     -   id: trailing-whitespace
 
--   repo: https://github.com/ikamensh/flynt/
-    rev: '0.76'
+-   repo: https://github.com/astral-sh/ruff-pre-commit
+    rev: v0.5.5
     hooks:
-    -   id: flynt
+    - id: ruff
+      args: [ --fix ]
+    - id: ruff-format
 
--   repo: https://github.com/pycqa/isort
-    rev: '5.12.0'
+-   repo: https://github.com/pre-commit/mirrors-mypy
+    rev: 'v1.11.0'
     hooks:
-    -   id: isort
-
--   repo: https://github.com/pre-commit/mirrors-yapf
-    rev: 'v0.32.0'
-    hooks:
-    -   id: yapf
-        name: yapf
+      - id: mypy
         types: [python]
-        args: ['-i']
-        additional_dependencies: ['toml']
-
--   repo: local
-    hooks:
-    -   id: mypy
-        name: mypy
-        entry: mypy
-        args: [--config-file=pyproject.toml]
-        language: python
-        types: [python]
-        require_serial: true
-        pass_filenames: true
         files: >-
             (?x)^(
                 src/.*py|
             )$
-
-    -   id: pylint
-        name: pylint
-        entry: pylint
-        language: system
-        types: [python]
-        exclude: "^(doc/)|(.utils/)"

pyproject.toml

@@ -34,10 +34,9 @@ Source = 'https://github.com/aiidateam/qe-tools'
 [project.optional-dependencies]
 dev = [
     'codecov',
-    'mypy==0.930',
+    'mypy~=1.11',
     'pre-commit',
     'timeout-decorator',
-    'pylint~=2.16.0',
     'pytest~=7.0',
     'pytest-cov',
     'pytest-cases~=3.2',
@@ -60,10 +59,6 @@ exclude = [
     '.pre-commit-config.yaml',
 ]
 
-[tool.flynt]
-line-length = 120
-fail-on-change = true
-
 [tool.isort]
 force_sort_within_sections = true
 include_trailing_comma = true
@@ -78,54 +73,28 @@ warn_unused_ignores = true
 warn_redundant_casts = true
 no_warn_no_return = true
 show_traceback = true
-
-[[tool.mypy.overrides]]
-module = 'qe_tools.*'
 follow_imports = 'skip'
-check_untyped_defs = true
 
 [[tool.mypy.overrides]]
 module = [
     'scipy.*',
+    'numpy.*'
 ]
+ignore_errors = true
 ignore_missing_imports = true
 
-[tool.pylint.format]
-max-line-length = 120
+[tool.ruff]
+line-length = 120
+indent-width = 4
+target-version = "py38"
 
-[tool.pylint.basic]
-good-names = [
-    'a',
-    'b',
-    'c',
-    'e',
-    'f',
-    'i',
-    'i',
-    'j',
-    'k',
-    's',
-    'u',
-    'v',
-    'tx',
-    'ty',
-    'tz',
-    'v1',
-    'v2',
+[tool.ruff.lint]
+ignore = [
+    'E731'
 ]
 
-
-[tool.pylint.messages_control]
-disable = [
-    'fixme',
-    'import-error',
-    'missing-function-docstring',
-    'missing-module-docstring',
-    'too-few-public-methods',
-    'too-many-public-methods',
-    'use-dict-literal',
-    'unnecessary-lambda-assignment',
-]
+[tool.ruff.format]
+quote-style = 'single'
 
 [tool.pytest.ini_options]
 testpaths = [
@@ -134,12 +103,3 @@ testpaths = [
 filterwarnings = [
     'ignore:WARNING the new order is not taken into account !!:UserWarning',
 ]
-
-[tool.yapf]
-align_closing_bracket_with_visual_indent = true
-based_on_style = 'google'
-coalesce_brackets = true
-column_limit = 120
-dedent_closing_brackets = true
-indent_dictionary_value = false
-split_arguments_when_comma_terminated = true

src/qe_tools/__init__.py

@@ -1,5 +1,6 @@
 # -*- coding: utf-8 -*-
 """A set of useful tools to manage Quantum ESPRESSO files."""
+
 from ._constants import DEFAULT as CONSTANTS  # isort:skip
 from . import converters, exceptions, parsers, extractors  # isort:skip
 

src/qe_tools/_constants.py

@@ -17,15 +17,14 @@
     ## These have been put here from the one of QE, taken directly from
     ## those in aiida.common.constants
     bohr_to_ang=0.52917720859,
-    ang_to_m=1.e-10,
+    ang_to_m=1.0e-10,
     ry_to_ev=13.6056917253,
-    ry_si=4.35974394 / 2. * 10**(-18),
+    ry_si=4.35974394 / 2.0 * 10 ** (-18),
     timeau_to_sec=2.418884326155573e-17,
     invcm_to_THz=0.0299792458,
-
     ## Values taken from https://gitlab.com/QEF/q-e/-/blob/develop/Modules/constants.f90
-    ha_si=4.3597447222071e-18, # J
-    bohr_si=0.529177210903e-10, # m
+    ha_si=4.3597447222071e-18,  # J
+    bohr_si=0.529177210903e-10,  # m
     # From the definition of Quantum ESPRESSO, conversion from atomic mass
     # units to Rydberg units:
     #  REAL(DP), PARAMETER :: AMU_SI           = 1.660538782E-27_DP  ! Kg
@@ -35,6 +34,6 @@
     amu_Ry=911.4442421323,
 )
 
-DEFAULT.hartree_to_ev = DEFAULT.ry_to_ev * 2.
+DEFAULT.hartree_to_ev = DEFAULT.ry_to_ev * 2.0
 DEFAULT.bohr_si = DEFAULT.bohr_to_ang * DEFAULT.ang_to_m
-DEFAULT.au_gpa = DEFAULT.ha_si / (DEFAULT.bohr_si**3.) / 1.0e9
+DEFAULT.au_gpa = DEFAULT.ha_si / (DEFAULT.bohr_si**3.0) / 1.0e9

src/qe_tools/_qe_version.py

@@ -20,6 +20,7 @@ class _LatestVersionImpl:
     The object is implemented as a singleton, meaning it can only be
     instantiated once.
     """
+
     __instance_count = 0
 
     def __init__(self):
@@ -40,7 +41,7 @@ def __gt__(self, other):
 
 
 def parse_version(
-    qe_version: Optional[Union[str, _LatestVersionImpl, Version]] = None
+    qe_version: Optional[Union[str, _LatestVersionImpl, Version]] = None,
 ) -> Union[_LatestVersionImpl, Version]:
     """Parse the QE version string to a comparable object.
 

src/qe_tools/converters/_structure.py

@@ -2,7 +2,7 @@
 
 __all__ = ('get_parameters_from_cell',)
 
-from typing import Dict, Iterable, Optional, Union
+from typing import Dict, Iterable, Optional
 
 import numpy as np
 import scipy.linalg as la
@@ -20,7 +20,7 @@ def get_parameters_from_cell(
     cell: CellT,
     tolerance: float = 1e-4,
     using_celldm: bool = False,
-    qe_version: Optional[str] = None
+    qe_version: Optional[str] = None,
 ) -> ParametersT:
     """
     Get the cell parameters from a given `ibrav` and cell. Only the
@@ -67,7 +67,13 @@ def get_parameters_from_cell(
 
     parameters = _get_parameters_from_cell_bare(ibrav=ibrav, cell=cell)
 
-    _check_parameters(ibrav=ibrav, cell=cell, parameters=parameters, tolerance=tolerance, qe_version=qe_version)
+    _check_parameters(
+        ibrav=ibrav,
+        cell=cell,
+        parameters=parameters,
+        tolerance=tolerance,
+        qe_version=qe_version,
+    )
 
     if using_celldm:
         parameters = _convert_to_celldm(parameters, ibrav=ibrav)
@@ -98,7 +104,7 @@ def _get_parameters_from_cell_bare(  # pylint: disable=too-many-branches
         parameters = {A: la.norm(v1), C: la.norm(v3)}
     elif ibrav in [5, -5]:
         parameters = {A: la.norm(v1)}
-        parameters[cosAB] = np.dot(v1, v2) / parameters[A]**2
+        parameters[cosAB] = np.dot(v1, v2) / parameters[A] ** 2
     elif ibrav == 6:
         parameters = {A: la.norm(v1), C: la.norm(v3)}
     elif ibrav == 7:
@@ -136,20 +142,25 @@ def _get_parameters_from_cell_bare(  # pylint: disable=too-many-branches
 
 
 def _check_parameters(
-    *, ibrav: int, parameters: ParametersT, cell: CellT, tolerance: float, qe_version: Optional[str] = None
+    *,
+    ibrav: int,
+    parameters: ParametersT,
+    cell: CellT,
+    tolerance: float,
+    qe_version: Optional[str] = None,
 ) -> None:
     """
     Check that the parameters describe the given cell.
     """
-    system_dict = {'ibrav': ibrav, **parameters}  # type: Dict[str, Union[int, float]]
+    system_dict = {'ibrav': ibrav, **parameters}
     cell_reconstructed = _get_cell_from_parameters(
         cell_parameters=None,  # this is only used for ibrav=0
         system_dict=system_dict,
         alat=parameters['a'],
         using_celldm=False,
-        qe_version=qe_version
+        qe_version=qe_version,
     )
-    if not np.allclose(cell_reconstructed, cell, rtol=0, atol=tolerance):  # type: ignore[arg-type]
+    if not np.allclose(cell_reconstructed, cell, rtol=0, atol=tolerance):
         raise ValueError(
             f'The cell {cell_reconstructed} constructed with ibrav={ibrav}, parameters={parameters} does not match '
             f'the input cell{cell}.'