ci(pre-commit.ci): autoupdate

.pre-commit-config.yaml

@@ -7,7 +7,7 @@ default_install_hook_types: [pre-commit, commit-msg]
 
 repos:
   - repo: https://github.com/compilerla/conventional-pre-commit
-    rev: v4.2.0
+    rev: v4.4.0
     hooks:
       - id: conventional-pre-commit
         stages: [commit-msg]
@@ -23,12 +23,12 @@ repos:
       - id: check-yaml
 
   - repo: https://github.com/psf/black-pre-commit-mirror
-    rev: 25.9.0
+    rev: 26.5.1
     hooks:
       - id: black
 
   - repo: https://github.com/abravalheri/validate-pyproject
-    rev: v0.24.1
+    rev: v0.25
     hooks:
       - id: validate-pyproject
 

setup.py

@@ -1,14 +1,12 @@
 import sys
 
-sys.stderr.write(
-    """
+sys.stderr.write("""
 ===============================
 Unsupported installation method
 ===============================
 matchmaps does not support installation with `python setup.py install`.
 Please use `python -m pip install .` instead.
-"""
-)
+""")
 sys.exit(1)
 
 

src/matchmaps/_compute_mr_diff.py

@@ -274,7 +274,7 @@ def main():
     if not os.path.exists(args.input_dir):
         raise ValueError(f"Input directory '{args.input_dir}' does not exist")
 
-    (input_dir, output_dir, ligands, mtzoff, mtzon, pdboff) = _validate_inputs(
+    input_dir, output_dir, ligands, mtzoff, mtzon, pdboff = _validate_inputs(
         args.input_dir,
         args.output_dir,
         args.ligands,

src/matchmaps/_compute_ncs_diff.py

@@ -174,7 +174,7 @@ def compute_ncs_difference_map(
 def main():
     args = matchmaps_ncs_parser.parse_args()
 
-    (input_dir, output_dir, ligands, mtz, pdb) = _validate_inputs(
+    input_dir, output_dir, ligands, mtz, pdb = _validate_inputs(
         args.input_dir,
         args.output_dir,
         args.ligands,

src/matchmaps/_compute_realspace_diff.py

@@ -279,7 +279,7 @@ def compute_realspace_difference_map(
 def main():
     args = matchmaps_parser.parse_args()
 
-    (input_dir, output_dir, ligands, mtzoff, mtzon, pdboff) = _validate_inputs(
+    input_dir, output_dir, ligands, mtzoff, mtzon, pdboff = _validate_inputs(
         args.input_dir,
         args.output_dir,
         args.ligands,

src/matchmaps/_diagnostic_plots.py

@@ -10,7 +10,6 @@
 from matchmaps._parsers import matchmaps_diagnose_parser
 from matchmaps._utils import _validate_inputs, _validate_column_dtypes
 
-
 # to do list:
 # [ x ] write function for making plot
 # [  ] write main function which directs command-line arguments into the plot
@@ -132,7 +131,7 @@ def cc_datasets(
 def main():
     args = matchmaps_diagnose_parser.parse_args()
 
-    (input_dir, output_dir, _, mtzoff, mtzon) = _validate_inputs(
+    input_dir, output_dir, _, mtzoff, mtzon = _validate_inputs(
         args.input_dir,
         args.output_dir,
         None,

src/matchmaps/_utils.py

@@ -254,14 +254,12 @@ def _handle_special_positions(pdboff, output_dir):
                             )
 
                         else:
-                            raise NotImplementedError(
-                                """
+                            raise NotImplementedError("""
 Input model contains a non-water atom on a special position, which is not allowed in rigid-body refinement.
 You may attempt to exclude this atom via a custom atom selection to the `--rbr-selections` argument, but this feature is not currently tested.
 
 Alternatively, you can remove this atom from your structure altogether and try again.
-"""
-                            )
+""")
 
     # if pdboff.suffix in ('.cif', '.CIF'):
     #     pdboff_nospecialpositions = output_dir / (pdboff.name.lower().removesuffix(".cif") + "_nospecialpositions.pdb")

tests/test_validate_inputs.py

@@ -35,7 +35,7 @@
     ),
 )
 def test_validate_inputs(inputs):
-    (input_dir, output_dir, ligands, mtzoff, mtzon, pdboff) = _validate_inputs(*inputs)
+    input_dir, output_dir, ligands, mtzoff, mtzon, pdboff = _validate_inputs(*inputs)
 
     assert isinstance(input_dir, Path)
     assert isinstance(output_dir, Path)