structuretoolkit 0.0.38__tar.gz → 0.0.40__tar.gz

{structuretoolkit-0.0.38 → structuretoolkit-0.0.40}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: structuretoolkit
-Version: 0.0.38
+Version: 0.0.40
 Summary: build, analyse and visualise atomistic structures for materials science
 Project-URL: Homepage, https://github.com/pyiron/structuretoolkit
 Project-URL: Documentation, https://github.com/pyiron/structuretoolkit
@@ -47,32 +47,32 @@ Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering :: Physics
 Requires-Python: <3.14,>=3.10
-Requires-Dist: ase<=3.26.0,>=3.20.1
+Requires-Dist: ase<=3.27.0,>=3.20.1
 Requires-Dist: numpy<=2.3.5,>=1.23.5
-Requires-Dist: scipy<=1.16.3,>=1.15.0
+Requires-Dist: scipy<=1.17.0,>=1.15.0
 Provides-Extra: clusters
-Requires-Dist: scikit-learn==1.7.2; extra == 'clusters'
+Requires-Dist: scikit-learn==1.8.0; extra == 'clusters'
 Provides-Extra: dscribe
 Requires-Dist: dscribe==2.1.2; extra == 'dscribe'
 Provides-Extra: grainboundary
 Requires-Dist: aimsgb<=1.1.1,>=1.0.2; extra == 'grainboundary'
 Requires-Dist: pymatgen<=2025.10.7,>=2022.2.1; extra == 'grainboundary'
 Provides-Extra: matplotlib
-Requires-Dist: matplotlib==3.10.7; extra == 'matplotlib'
+Requires-Dist: matplotlib==3.10.8; extra == 'matplotlib'
 Provides-Extra: nglview
-Requires-Dist: nglview<=3.1.4,>=2.7.7; extra == 'nglview'
+Requires-Dist: nglview<=4.0.1,>=2.7.7; extra == 'nglview'
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.44.0,>=2.16.2; extra == 'phonopy'
-Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == 'phonopy'
+Requires-Dist: phonopy<=2.47.1,>=2.16.2; extra == 'phonopy'
+Requires-Dist: spglib==2.7.0; extra == 'phonopy'
 Provides-Extra: plotly
-Requires-Dist: plotly<=6.5.0,>=4.14.3; extra == 'plotly'
+Requires-Dist: plotly<=6.5.2,>=4.14.3; extra == 'plotly'
 Provides-Extra: pyscal
-Requires-Dist: pyscal3<=3.3.0,>=3.2.5; extra == 'pyscal'
+Requires-Dist: pyscal3<=3.3.1,>=3.2.5; extra == 'pyscal'
 Provides-Extra: surface
 Requires-Dist: pymatgen<=2025.10.7,>=2022.2.1; extra == 'surface'
-Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == 'surface'
+Requires-Dist: spglib==2.7.0; extra == 'surface'
 Provides-Extra: symmetry
-Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == 'symmetry'
+Requires-Dist: spglib==2.7.0; extra == 'symmetry'
 Description-Content-Type: text/markdown
 
 # structuretoolkit 

{structuretoolkit-0.0.38 → structuretoolkit-0.0.40}/pyproject.toml

@@ -1,5 +1,5 @@
 [build-system]
-requires = ["ase", "numpy", "scipy", "hatchling==1.27.0", "hatch-vcs==0.5.0"]
+requires = ["ase", "numpy", "scipy", "hatchling==1.28.0", "hatch-vcs==0.5.0"]
 build-backend = "hatchling.build"
 
 [project]
@@ -24,9 +24,9 @@ classifiers = [
     "Programming Language :: Python :: 3.13",
 ]
 dependencies = [
-    "ase>=3.20.1,<=3.26.0",
+    "ase>=3.20.1,<=3.27.0",
     "numpy>=1.23.5,<=2.3.5",
-    "scipy>=1.15.0,<=1.16.3",
+    "scipy>=1.15.0,<=1.17.0",
 ]
 dynamic = ["version"]
 
@@ -41,19 +41,19 @@ grainboundary = [
     "aimsgb>=1.0.2,<=1.1.1",
     "pymatgen>=2022.2.1,<=2025.10.7",
 ]
-pyscal = ["pyscal3>=3.2.5,<=3.3.0"]
-nglview = ["nglview>=2.7.7,<=3.1.4"]
-matplotlib = ["matplotlib==3.10.7"]
-plotly = ["plotly>=4.14.3,<=6.5.0"]
-clusters = ["scikit-learn==1.7.2"]
-symmetry = ["spglib>=1.16.5,<=2.6.0"]
+pyscal = ["pyscal3>=3.2.5,<=3.3.1"]
+nglview = ["nglview>=2.7.7,<=4.0.1"]
+matplotlib = ["matplotlib==3.10.8"]
+plotly = ["plotly>=4.14.3,<=6.5.2"]
+clusters = ["scikit-learn==1.8.0"]
+symmetry = ["spglib==2.7.0"]
 surface = [
-    "spglib>=1.16.5,<=2.6.0",
+    "spglib==2.7.0",
     "pymatgen>=2022.2.1,<=2025.10.7",
 ]
 phonopy = [
-    "phonopy>=2.16.2,<=2.44.0",
-    "spglib>=1.16.5,<=2.6.0",
+    "phonopy>=2.16.2,<=2.47.1",
+    "spglib==2.7.0",
 ]
 
 [tool.ruff]
@@ -106,22 +106,22 @@ ignore = [
 ]
 
 [tool.hatch.build.hooks.vcs]
-version-file = "structuretoolkit/_version.py"
+version-file = "src/structuretoolkit/_version.py"
 
 [tool.hatch.build.targets.sdist]
 include = [
-    "structuretoolkit"
+    "src/structuretoolkit"
 ]
 
 [tool.hatch.build.targets.wheel]
 packages = [
-    "structuretoolkit"
+    "src/structuretoolkit"
 ]
 
 [tool.hatch.version]
 source = "vcs"
-path = "structuretoolkit/_version.py"
+path = "src/structuretoolkit/_version.py"
 
 [tool.coverage.run]
-omit = ["structuretoolkit/_version.py", "tests/*"]
+source = ["structuretoolkit"]
 command_line = "-m unittest discover tests"

{structuretoolkit-0.0.38 → structuretoolkit-0.0.40/src}/structuretoolkit/_version.py

@@ -28,7 +28,7 @@ version_tuple: VERSION_TUPLE
 commit_id: COMMIT_ID
 __commit_id__: COMMIT_ID
 
-__version__ = version = '0.0.38'
-__version_tuple__ = version_tuple = (0, 0, 38)
+__version__ = version = '0.0.40'
+__version_tuple__ = version_tuple = (0, 0, 40)
 
 __commit_id__ = commit_id = None

{structuretoolkit-0.0.38 → structuretoolkit-0.0.40/src}/structuretoolkit/analyse/symmetry.py

@@ -329,7 +329,7 @@ class Symmetry(dict):
             angle_tolerance=angle_tolerance,
         )
         if sym is None:
-            raise SymmetryError(spglib.spglib.spglib_error.message)
+            raise SymmetryError(spglib.error.get_error_message())
         return sym
 
     @property
@@ -345,7 +345,7 @@ class Symmetry(dict):
             angle_tolerance=self._angle_tolerance,
         )
         if info is None:
-            raise SymmetryError(spglib.spglib.spglib_error.message)
+            raise SymmetryError(spglib.error.get_error_message())
         if dataclasses.is_dataclass(info):
             info = dataclasses.asdict(info)
         return info
@@ -367,7 +367,7 @@ class Symmetry(dict):
             angle_tolerance=self._angle_tolerance,
         )
         if space_group is None:
-            raise SymmetryError(spglib.spglib.spglib_error.message)
+            raise SymmetryError(spglib.error.get_error_message())
         space_group = space_group.split()
         if len(space_group) == 1:
             return {"Number": ast.literal_eval(space_group[0])}
@@ -406,7 +406,7 @@ class Symmetry(dict):
             to_primitive=not standardize,
         )
         if ret is None:
-            raise SymmetryError(spglib.spglib.spglib_error.message)
+            raise SymmetryError(spglib.error.get_error_message())
         cell, positions, indices = ret
         positions = (cell.T @ positions.T).T
         new_structure = self._structure.copy()
@@ -450,7 +450,7 @@ class Symmetry(dict):
             symprec=self._symprec,
         )
         if mesh is None:
-            raise SymmetryError(spglib.spglib.spglib_error.message)
+            raise SymmetryError(spglib.error.get_error_message())
         return mesh