structuretoolkit 0.0.28__tar.gz → 0.0.29__tar.gz

{structuretoolkit-0.0.28/structuretoolkit.egg-info → structuretoolkit-0.0.29}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: structuretoolkit
-Version: 0.0.28
+Version: 0.0.29
 Summary: build, analyse and visualise atomistic structures for materials science
 Author-email: Jan Janssen <janssen@mpie.de>
 License: BSD 3-Clause License
@@ -49,34 +49,34 @@ Classifier: Programming Language :: Python :: 3.12
 Requires-Python: <3.13,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: ase<=3.23.0,>=3.20.1
+Requires-Dist: ase<=3.24.0,>=3.20.1
 Requires-Dist: numpy<=1.26.4,>=1.23.5
-Requires-Dist: scipy<=1.14.1,>=1.9.3
+Requires-Dist: scipy<=1.15.0,>=1.9.3
 Provides-Extra: dscribe
 Requires-Dist: dscribe==2.1.1; extra == "dscribe"
 Provides-Extra: grainboundary
 Requires-Dist: aimsgb<=1.1.1,>=1.0.2; extra == "grainboundary"
-Requires-Dist: pymatgen<=2024.8.9,>=2022.2.1; extra == "grainboundary"
+Requires-Dist: pymatgen<=2024.11.13,>=2022.2.1; extra == "grainboundary"
 Provides-Extra: pyscal
 Requires-Dist: pyscal3<=3.2.7,>=3.2.5; extra == "pyscal"
 Provides-Extra: nglview
-Requires-Dist: nglview<=3.1.2,>=2.7.7; extra == "nglview"
+Requires-Dist: nglview<=3.1.4,>=2.7.7; extra == "nglview"
 Provides-Extra: matplotlib
-Requires-Dist: matplotlib==3.9.2; extra == "matplotlib"
+Requires-Dist: matplotlib==3.10.0; extra == "matplotlib"
 Provides-Extra: plotly
-Requires-Dist: plotly<=5.23.0,>=4.14.3; extra == "plotly"
+Requires-Dist: plotly<=5.24.1,>=4.14.3; extra == "plotly"
 Provides-Extra: clusters
-Requires-Dist: scikit-learn==1.5.1; extra == "clusters"
+Requires-Dist: scikit-learn==1.6.0; extra == "clusters"
 Provides-Extra: symmetry
 Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "symmetry"
 Provides-Extra: surface
 Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "surface"
-Requires-Dist: pymatgen<=2024.8.9,>=2022.2.1; extra == "surface"
+Requires-Dist: pymatgen<=2024.11.13,>=2022.2.1; extra == "surface"
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.26.6,>=2.16.2; extra == "phonopy"
+Requires-Dist: phonopy<=2.34.0,>=2.16.2; extra == "phonopy"
 Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "phonopy"
 Provides-Extra: pyxtal
-Requires-Dist: pyxtal<=1.0.2,>=0.5.5; extra == "pyxtal"
+Requires-Dist: pyxtal<=1.0.6,>=0.5.5; extra == "pyxtal"
 
 # structuretoolkit 
 

{structuretoolkit-0.0.28 → structuretoolkit-0.0.29}/pyproject.toml

@@ -24,9 +24,9 @@ classifiers = [
     "Programming Language :: Python :: 3.12",
 ]
 dependencies = [
-    "ase>=3.20.1,<=3.23.0",
+    "ase>=3.20.1,<=3.24.0",
     "numpy>=1.23.5,<=1.26.4",
-    "scipy>=1.9.3,<=1.14.1",
+    "scipy>=1.9.3,<=1.15.0",
 ]
 dynamic = ["version"]
 
@@ -39,23 +39,23 @@ Repository = "https://github.com/pyiron/structuretoolkit"
 dscribe = ["dscribe==2.1.1"]
 grainboundary = [
     "aimsgb>=1.0.2,<=1.1.1",
-    "pymatgen>=2022.2.1,<=2024.8.9",
+    "pymatgen>=2022.2.1,<=2024.11.13",
 ]
 pyscal = ["pyscal3>=3.2.5,<=3.2.7"]
-nglview = ["nglview>=2.7.7,<=3.1.2"]
-matplotlib = ["matplotlib==3.9.2"]
-plotly = ["plotly>=4.14.3,<=5.23.0"]
-clusters = ["scikit-learn==1.5.1"]
+nglview = ["nglview>=2.7.7,<=3.1.4"]
+matplotlib = ["matplotlib==3.10.0"]
+plotly = ["plotly>=4.14.3,<=5.24.1"]
+clusters = ["scikit-learn==1.6.0"]
 symmetry = ["spglib>=1.16.5,<=2.5.0"]
 surface = [
     "spglib>=1.16.5,<=2.5.0",
-    "pymatgen>=2022.2.1,<=2024.8.9",
+    "pymatgen>=2022.2.1,<=2024.11.13",
 ]
 phonopy = [
-    "phonopy>=2.16.2,<=2.26.6",
+    "phonopy>=2.16.2,<=2.34.0",
     "spglib>=1.16.5,<=2.5.0",
 ]
-pyxtal = ["pyxtal>=0.5.5,<=1.0.2"]
+pyxtal = ["pyxtal>=0.5.5,<=1.0.6"]
 
 [tool.setuptools.packages.find]
 include = ["structuretoolkit*"]

{structuretoolkit-0.0.28 → structuretoolkit-0.0.29}/structuretoolkit/_version.py

@@ -8,11 +8,11 @@ import json
 
 version_json = '''
 {
- "date": "2024-08-23T10:18:12+0200",
+ "date": "2025-01-08T12:24:58+0100",
  "dirty": true,
  "error": null,
- "full-revisionid": "654ff39333277ba99eda0c195167d3bc006f56b7",
- "version": "0.0.28"
+ "full-revisionid": "1d3dc72ffec6f8278719c0551754cf405880e393",
+ "version": "0.0.29"
 }
 '''  # END VERSION_JSON
 

{structuretoolkit-0.0.28 → structuretoolkit-0.0.29}/structuretoolkit/analyse/symmetry.py

@@ -3,6 +3,7 @@
 # Distributed under the terms of "New BSD License", see the LICENSE file.
 
 import ast
+import dataclasses
 import string
 from functools import cached_property
 from typing import Optional
@@ -348,6 +349,8 @@ class Symmetry(dict):
         )
         if info is None:
             raise SymmetryError(spglib.spglib.spglib_error.message)
+        if dataclasses.is_dataclass(info):
+            info = dataclasses.asdict(info)
         return info
 
     @property

{structuretoolkit-0.0.28 → structuretoolkit-0.0.29/structuretoolkit.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: structuretoolkit
-Version: 0.0.28
+Version: 0.0.29
 Summary: build, analyse and visualise atomistic structures for materials science
 Author-email: Jan Janssen <janssen@mpie.de>
 License: BSD 3-Clause License
@@ -49,34 +49,34 @@ Classifier: Programming Language :: Python :: 3.12
 Requires-Python: <3.13,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: ase<=3.23.0,>=3.20.1
+Requires-Dist: ase<=3.24.0,>=3.20.1
 Requires-Dist: numpy<=1.26.4,>=1.23.5
-Requires-Dist: scipy<=1.14.1,>=1.9.3
+Requires-Dist: scipy<=1.15.0,>=1.9.3
 Provides-Extra: dscribe
 Requires-Dist: dscribe==2.1.1; extra == "dscribe"
 Provides-Extra: grainboundary
 Requires-Dist: aimsgb<=1.1.1,>=1.0.2; extra == "grainboundary"
-Requires-Dist: pymatgen<=2024.8.9,>=2022.2.1; extra == "grainboundary"
+Requires-Dist: pymatgen<=2024.11.13,>=2022.2.1; extra == "grainboundary"
 Provides-Extra: pyscal
 Requires-Dist: pyscal3<=3.2.7,>=3.2.5; extra == "pyscal"
 Provides-Extra: nglview
-Requires-Dist: nglview<=3.1.2,>=2.7.7; extra == "nglview"
+Requires-Dist: nglview<=3.1.4,>=2.7.7; extra == "nglview"
 Provides-Extra: matplotlib
-Requires-Dist: matplotlib==3.9.2; extra == "matplotlib"
+Requires-Dist: matplotlib==3.10.0; extra == "matplotlib"
 Provides-Extra: plotly
-Requires-Dist: plotly<=5.23.0,>=4.14.3; extra == "plotly"
+Requires-Dist: plotly<=5.24.1,>=4.14.3; extra == "plotly"
 Provides-Extra: clusters
-Requires-Dist: scikit-learn==1.5.1; extra == "clusters"
+Requires-Dist: scikit-learn==1.6.0; extra == "clusters"
 Provides-Extra: symmetry
 Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "symmetry"
 Provides-Extra: surface
 Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "surface"
-Requires-Dist: pymatgen<=2024.8.9,>=2022.2.1; extra == "surface"
+Requires-Dist: pymatgen<=2024.11.13,>=2022.2.1; extra == "surface"
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.26.6,>=2.16.2; extra == "phonopy"
+Requires-Dist: phonopy<=2.34.0,>=2.16.2; extra == "phonopy"
 Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "phonopy"
 Provides-Extra: pyxtal
-Requires-Dist: pyxtal<=1.0.2,>=0.5.5; extra == "pyxtal"
+Requires-Dist: pyxtal<=1.0.6,>=0.5.5; extra == "pyxtal"
 
 # structuretoolkit 
 

{structuretoolkit-0.0.28 → structuretoolkit-0.0.29}/structuretoolkit.egg-info/requires.txt

@@ -1,39 +1,39 @@
-ase<=3.23.0,>=3.20.1
+ase<=3.24.0,>=3.20.1
 numpy<=1.26.4,>=1.23.5
-scipy<=1.14.1,>=1.9.3
+scipy<=1.15.0,>=1.9.3
 
 [clusters]
-scikit-learn==1.5.1
+scikit-learn==1.6.0
 
 [dscribe]
 dscribe==2.1.1
 
 [grainboundary]
 aimsgb<=1.1.1,>=1.0.2
-pymatgen<=2024.8.9,>=2022.2.1
+pymatgen<=2024.11.13,>=2022.2.1
 
 [matplotlib]
-matplotlib==3.9.2
+matplotlib==3.10.0
 
 [nglview]
-nglview<=3.1.2,>=2.7.7
+nglview<=3.1.4,>=2.7.7
 
 [phonopy]
-phonopy<=2.26.6,>=2.16.2
+phonopy<=2.34.0,>=2.16.2
 spglib<=2.5.0,>=1.16.5
 
 [plotly]
-plotly<=5.23.0,>=4.14.3
+plotly<=5.24.1,>=4.14.3
 
 [pyscal]
 pyscal3<=3.2.7,>=3.2.5
 
 [pyxtal]
-pyxtal<=1.0.2,>=0.5.5
+pyxtal<=1.0.6,>=0.5.5
 
 [surface]
 spglib<=2.5.0,>=1.16.5
-pymatgen<=2024.8.9,>=2022.2.1
+pymatgen<=2024.11.13,>=2022.2.1
 
 [symmetry]
 spglib<=2.5.0,>=1.16.5