use the correct docformatter

sbillinge · Aug 12, 2026 · Aug 7, 2026 · Aug 11, 2026 · Aug 11, 2026 · Aug 11, 2026
commit 098741417108d5f430f2446cbb4a38b85aafd301
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -58,8 +58,8 @@ repos:
         additional_dependencies:
           - "prettier@^3.2.4"
   # docformatter - PEP 257 compliant docstring formatter
-  - repo: https://github.com/s-weigand/docformatter
-    rev: 5757c5190d95e5449f102ace83df92e7d3b06c6c
+  - repo: https://github.com/PyCQA/docformatter
+    rev: v1.7.8
     hooks:
       - id: docformatter
         additional_dependencies: [tomli]

diff --git a/docs/examples/core/debye-waller/debyemodel.py b/docs/examples/core/debye-waller/debyemodel.py
@@ -85,7 +85,6 @@ def make_recipe():
     optimize for the data/equation pair. This can be modified, but we
     won't do that here.
     """
-
     # The Profile
     # Create a Profile to hold the experimental and calculated signal.
     profile = Profile()
@@ -160,7 +159,6 @@ def make_recipe():
 
 def main():
     """The workflow of creating, running and inspecting a fit."""
-
     # Create the recipe
     recipe = make_recipe()
 

diff --git a/docs/examples/core/debye-waller/debyemodelII.py b/docs/examples/core/debye-waller/debyemodelII.py
@@ -56,7 +56,6 @@ def make_recipeII():
     constrain the Debye temperature in each FitContribution to be the
     same.
     """
-
     # We'll throw these away. We just want the FitContributions that are
     # configured within the recipes.
     m1 = make_recipe()
@@ -97,7 +96,6 @@ def make_recipeII():
 
 def plot_results(recipe):
     """Display the results contained within a refined FitRecipe."""
-
     # The variable values are returned in the order in which the variables were
     # added to the FitRecipe.
     lowToffset, highToffset, thetaD = recipe.get_values()

diff --git a/docs/examples/core/gaussianfit/gaussiangenerator.py b/docs/examples/core/gaussianfit/gaussiangenerator.py
@@ -126,7 +126,6 @@ def make_recipe():
     This will create a FitContribution that uses the GaussianGenerator,
     associate this with a Profile, and use this to define a FitRecipe.
     """
-
     # The Profile
     # Create a Profile to hold the experimental and calculated signal.
     profile = Profile()

diff --git a/docs/examples/core/gaussianfit/gaussianrecipe.py b/docs/examples/core/gaussianfit/gaussianrecipe.py
@@ -56,7 +56,6 @@
 
 def main():
     """The workflow of creating, running and inspecting a fit."""
-
     # Start by creating the recipe. The recipe describes the data to be fit,
     # the profile generator used to simulate the data and the variables that
     # will be tuned by the optimizer.
@@ -93,7 +92,6 @@ def make_recipe():
     Once we define the FitRecipe, we can send it an optimizer to be
     optimized. See the 'optimize_recipe' function.
     """
-
     # The Profile
     # Create a Profile to hold the experimental and calculated signal.
     profile = Profile()
@@ -167,7 +165,6 @@ def optimize_recipe(recipe):
     we can be minimized using a scipy optimizer. The details are
     described in the source.
     """
-
     # We're going to use the least-squares (Levenberg-Marquardt) optimizer from
     # scipy. We simply have to give it the function to minimize
     # (recipe.residual) and the starting values of the Variables

diff --git a/docs/examples/core/gaussianfit/simplerecipe.py b/docs/examples/core/gaussianfit/simplerecipe.py
@@ -29,7 +29,6 @@
 
 def main():
     """Set up a simple recipe in a few lines."""
-
     # The SimpleRecipe class is a type of FitRecipe. It provides attribute-like
     # access to variables and a residual function that can be minimized.
     recipe = SimpleRecipe()

diff --git a/docs/examples/core/gaussianfit/threedoublepeaks.py b/docs/examples/core/gaussianfit/threedoublepeaks.py
@@ -29,7 +29,6 @@ def make_recipe():
     Robust version with safe defaults for dy, safe peak location
     constraint, and stable delta/gaussian handling.
     """
-
     # Profile - load data and ensure y/dy are set
     profile = Profile()
     data = str(Path(__file__).parent / "threedoublepeaks.dat")

diff --git a/docs/examples/core/intensityfit/npintensity.py b/docs/examples/core/intensityfit/npintensity.py
@@ -182,7 +182,6 @@ def make_recipe(strufile, datname):
     This will create a FitContribution that uses the IntensityGenerator,
     associate this with a Profile, and use this to define a FitRecipe.
     """
-
     # The Profile
     # Create a Profile. This will hold the experimental and calculated signal.
     profile = Profile()
@@ -338,7 +337,6 @@ def main():
 
 def plot_results(recipe):
     """Plot the results contained within a refined FitRecipe."""
-
     # The background is not part of the standard observed/fit/diff plot
     # that plot_recipe produces, so we overlay it afterwards.
     q = recipe.bucky.profile.x
@@ -488,7 +486,6 @@ def make_data(strufile, q, datname, scale, a, Uiso, sig, bkgc, nl=1):
     bkgc    --  A parameter that gives minor control of the background.
     nl      --  Noise level (0, inf), default 1, larger -> less noise.
     """
-
     from diffpy.structure import Structure
 
     S = Structure()

diff --git a/docs/examples/core/intensityfit/npintensityII.py b/docs/examples/core/intensityfit/npintensityII.py
@@ -66,7 +66,6 @@ def make_recipe(strufile, datname1, datname2):
     (which is generated by the IntensityGenerator when we load the
     structure) in both generators.
     """
-
     # The Profiles
     # Create two Profiles for the two FitContributions.
     profile1 = Profile()

diff --git a/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
@@ -221,7 +221,6 @@ def main():
     ----------
     None
     """
-
     # Make some folders to store our output files.
     resdir = PWD / "res"
     fitdir = PWD / "fit"

diff --git a/docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py b/docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
@@ -221,7 +221,6 @@ def main():
     ----------
     None
     """
-
     # Make some folders to store our output files.
     resdir = PWD / "res"
     fitdir = PWD / "fit"

diff --git a/docs/examples/pdf/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py b/docs/examples/pdf/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
@@ -192,7 +192,6 @@ def main():
     ----------
     None
     """
-
     # Make some folders to store our output files.
     resdir = PWD / "res"
     fitdir = PWD / "fit"

diff --git a/docs/examples/pdf/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/pdf/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
@@ -433,7 +433,6 @@ def main():
     ----------
     None
     """
-
     # Make some folders to store our output files.
     resdir = PWD / "res"
     fitdir = PWD / "fit"

diff --git a/docs/examples/pdf/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/pdf/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py
@@ -77,7 +77,6 @@ def make_recipe(stru_path, dat_path):
     fitrecipe : The initialized Fit Recipe object using the datname and
                 structure provided.
     """
-
     stru1 = Structure(filename=str(stru_path))
 
     # 9: Create a Profile object for the experimental dataset and
@@ -187,7 +186,6 @@ def main():
     ----------
     None
     """
-
     # Make some folders to store our output files.
     resdir = PWD / "res"
     fitdir = PWD / "fit"

diff --git a/docs/examples/pdf/nanoparticle-fit/coreshellnp.py b/docs/examples/pdf/nanoparticle-fit/coreshellnp.py
@@ -38,7 +38,6 @@
 
 def make_recipe(stru1, stru2, datname):
     """Create a fitting recipe for crystalline PDF data."""
-
     # The Profile
     profile = Profile()
 
@@ -141,7 +140,6 @@ def make_recipe(stru1, stru2, datname):
 
 def main():
     """Set up and refine the recipe."""
-
     # Make the data and the recipe
     base_path = Path(__file__).parent
     cdsciffile = base_path / "CdS.cif"

diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py
@@ -51,22 +51,23 @@ def _build_parser() -> argparse.ArgumentParser:
     """
     p = argparse.ArgumentParser(
         prog="cmi",
-        description=("""\
-Welcome to diffpy.cmi, a complex modeling infrastructure for
-multi-modal analysis of scientific data.
-
-Diffpy.cmi is designed as an extensible complex modeling
-infrastructure. Users and developers can readily integrate
-novel data types and constraints into custom workflows. While
-widely used for advanced analysis of structural data, the
-framework is general and can be applied to any problem where
-model parameters are refined to fit calculated quantities to
-data.
-
-Diffpy.cmi is comprised of modular units called 'packs' and
-'profiles' that facilitate tailored installations for specific
-scientific applications. Run 'cmi info -h' for more details.
-"""),
+        description=(
+            "\nWelcome to diffpy.cmi, a complex modeling "
+            "infrastructure for multi-modal analysis of "
+            "scientific data. "
+            "Diffpy.cmi is designed as an extensible complex "
+            "modeling infrastructure. Users and developers can "
+            "readily integrate novel data types and constraints "
+            "into custom workflows. While widely used for "
+            "advanced analysis of structural data, the framework "
+            "is general and can be applied to any problem where "
+            "model parameters are refined to fit calculated "
+            "quantities to data. "
+            "Diffpy.cmi is comprised of modular units called "
+            "'packs' and 'profiles' that facilitate tailored "
+            "installations for specific scientific applications. "
+            "Run 'cmi info -h' for more details."
+        ),
         formatter_class=argparse.RawDescriptionHelpFormatter,
     )
     p.add_argument(
@@ -89,19 +90,26 @@ def _build_parser() -> argparse.ArgumentParser:
     p_info = sub.add_parser(
         "info",
         help=("Prints info about packs, profiles, and examples.\n "),
-        description=("""
-Definitions:
-pack:       A collection of data processing routines, models, and examples.
-            For example, the 'pdf' pack contains packages used for modeling
-            and refinement of the Atomic Pair Distribution Function (PDF).
-
-profile:    A set of pre-defined packs or configurations for a specific
-            scientific workflow. Profiles can be installed or customized
-            for different use cases.
-
-examples:   Example scripts or folders that can be copied locally using
-            'cmi copy <example_name>'.
-    """),
+        description=(
+            "\n"
+            "Definitions:\n"
+            "pack:       A collection of data processing routines, models, "
+            "and examples.\n"
+            "            For example, the 'pdf' pack contains packages used "
+            "for modeling\n"
+            "            and refinement of the Atomic Pair Distribution "
+            "Function (PDF).\n"
+            "\n"
+            "profile:    A set of pre-defined packs or configurations for a "
+            "specific\n"
+            "            scientific workflow. Profiles can be installed or "
+            "customized\n"
+            "            for different use cases.\n"
+            "\n"
+            "examples:   Example scripts or folders that can be copied "
+            "locally using\n"
+            "            'cmi copy <example_name>'.\n"
+        ),
         formatter_class=argparse.RawDescriptionHelpFormatter,
     )
     p_info.set_defaults()
-Original file line number
+Diff line change
@@ Expand Up / @@ -221,7 +221,6 @@ def main(): @@
         ----------
         None
         """
         # Make some folders to store our output files.
         resdir = PWD / "res"
         fitdir = PWD / "fit"
@@ Expand Down @@