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

Author: pre-commit-ci[bot]

src/diffpy/morph/morph_io.py

@@ -70,11 +70,11 @@ def single_morph_output(
     # Handle special inputs
     if "squeeze" in morph_results:
         sq_dict = morph_results.pop("squeeze")
-        rw_pos = list(morph_results.keys()).index('Rw')
+        rw_pos = list(morph_results.keys()).index("Rw")
         morph_results_list = list(morph_results.items())
         for idx, _ in enumerate(sq_dict):
             morph_results_list.insert(
-                rw_pos+idx, (f"squeeze a{idx}", sq_dict[f"a{idx}"])
+                rw_pos + idx, (f"squeeze a{idx}", sq_dict[f"a{idx}"])
             )
         morph_results = dict(morph_results_list)
     # Normal inputs

src/diffpy/morph/morphapp.py

@@ -455,9 +455,9 @@ def single_morph(parser, opts, pargs, stdout_flag=True):
     config["rmax"] = opts.rmax
     config["rstep"] = None
     if (
-            opts.rmin is not None
-            and opts.rmax is not None
-            and opts.rmax <= opts.rmin
+        opts.rmin is not None
+        and opts.rmax is not None
+        and opts.rmax <= opts.rmin
     ):
         e = "rmin must be less than rmax"
         parser.custom_error(e)
@@ -471,7 +471,7 @@ def single_morph(parser, opts, pargs, stdout_flag=True):
     # Squeeze
     squeeze_poly_deg = -1
     if opts.squeeze is not None:
-        squeeze_coeffs = opts.squeeze.strip().split(',')
+        squeeze_coeffs = opts.squeeze.strip().split(",")
         squeeze_dict_in = {}
         for idx, coeff in enumerate(squeeze_coeffs):
             squeeze_dict_in.update({f"a{idx}": float(coeff)})
@@ -494,8 +494,9 @@ def single_morph(parser, opts, pargs, stdout_flag=True):
         refpars.append("stretch")
     # Shift
     # Only enable hshift is squeeze is not enabled
-    if ((opts.hshift is not None and squeeze_poly_deg < 0)
-            or opts.vshift is not None):
+    if (
+        opts.hshift is not None and squeeze_poly_deg < 0
+    ) or opts.vshift is not None:
         chain.append(morphs.MorphShift())
     if opts.hshift is not None and squeeze_poly_deg < 0:
         hshift_in = opts.hshift
@@ -603,19 +604,15 @@ def single_morph(parser, opts, pargs, stdout_flag=True):
         "stretch": stretch_in,
         "smear": smear_in,
     }
-    morph_inputs.update(
-        {"hshift": hshift_in, "vshift": vshift_in}
-    )
+    morph_inputs.update({"hshift": hshift_in, "vshift": vshift_in})
     # More complex input morph parameters are only displayed conditionally
     if opts.squeeze is not None:
-        squeeze_coeffs = opts.squeeze.strip().split(',')
+        squeeze_coeffs = opts.squeeze.strip().split(",")
         squeeze_dict = {}
         for idx, coeff in enumerate(squeeze_coeffs):
             squeeze_dict.update({f"a{idx}": float(coeff)})
         for idx, _ in enumerate(squeeze_dict):
-            morph_inputs.update(
-                {f"squeeze a{idx}": squeeze_dict[f"a{idx}"]}
-            )
+            morph_inputs.update({f"squeeze a{idx}": squeeze_dict[f"a{idx}"]})
 
     # Output morph parameters
     morph_results = dict(config.items())

tests/test_morphio.py

@@ -2,8 +2,8 @@
 
 from pathlib import Path
 
-import pytest
 import numpy as np
+import pytest
 
 from diffpy.morph.morphapp import (
     create_option_parser,
@@ -158,9 +158,20 @@ def test_morph_squeeze_outputs(self, setup, tmp_path):
         sqr_name = sqr.resolve().as_posix()
         # Note that stretch and hshift should not be considered
         (opts, _) = self.parser.parse_args(
-            ["--scale", "2", "--squeeze", "0,-0.001,-0.0001,0.0001",
-             "--stretch", "1", "--hshift", "1",
-             "-s", sqr_name, "-n", "--verbose"]
+            [
+                "--scale",
+                "2",
+                "--squeeze",
+                "0,-0.001,-0.0001,0.0001",
+                "--stretch",
+                "1",
+                "--hshift",
+                "1",
+                "-s",
+                sqr_name,
+                "-n",
+                "--verbose",
+            ]
         )
         pargs = [morph_file, target_file]
         single_morph(self.parser, opts, pargs, stdout_flag=False)
@@ -176,6 +187,8 @@ def test_morph_squeeze_outputs(self, setup, tmp_path):
                     assert len(m_row) == len(t_row)
                     for idx, _ in enumerate(m_row):
                         if isfloat(m_row[idx]) and isfloat(t_row[idx]):
-                            assert np.isclose(float(m_row[idx]), float(t_row[idx]))
+                            assert np.isclose(
+                                float(m_row[idx]), float(t_row[idx])
+                            )
                         else:
                             assert m_row[idx] == t_row[idx]