structuretoolkit 0.0.31__tar.gz → 0.0.32__tar.gz

{structuretoolkit-0.0.31/structuretoolkit.egg-info → structuretoolkit-0.0.32}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: structuretoolkit
-Version: 0.0.31
+Version: 0.0.32
 Summary: build, analyse and visualise atomistic structures for materials science
 Author-email: Jan Janssen <janssen@mpie.de>
 License: BSD 3-Clause License
@@ -49,34 +49,35 @@ Classifier: Programming Language :: Python :: 3.12
 Requires-Python: <3.13,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: ase<=3.24.0,>=3.20.1
+Requires-Dist: ase<=3.25.0,>=3.20.1
 Requires-Dist: numpy<=1.26.4,>=1.23.5
 Requires-Dist: scipy<=1.15.2,>=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<=2025.1.24,>=2022.2.1; extra == "grainboundary"
+Requires-Dist: pymatgen<=2025.3.10,>=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<=3.1.4,>=2.7.7; extra == "nglview"
 Provides-Extra: matplotlib
-Requires-Dist: matplotlib==3.10.0; extra == "matplotlib"
+Requires-Dist: matplotlib==3.10.1; extra == "matplotlib"
 Provides-Extra: plotly
-Requires-Dist: plotly<=6.0.0,>=4.14.3; extra == "plotly"
+Requires-Dist: plotly<=6.0.1,>=4.14.3; extra == "plotly"
 Provides-Extra: clusters
 Requires-Dist: scikit-learn==1.6.1; extra == "clusters"
 Provides-Extra: symmetry
-Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "symmetry"
+Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == "symmetry"
 Provides-Extra: surface
-Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "surface"
-Requires-Dist: pymatgen<=2025.1.24,>=2022.2.1; extra == "surface"
+Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == "surface"
+Requires-Dist: pymatgen<=2025.3.10,>=2022.2.1; extra == "surface"
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.37.0,>=2.16.2; extra == "phonopy"
-Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "phonopy"
+Requires-Dist: phonopy<=2.38.0,>=2.16.2; extra == "phonopy"
+Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == "phonopy"
 Provides-Extra: pyxtal
-Requires-Dist: pyxtal<=1.0.6,>=0.5.5; extra == "pyxtal"
+Requires-Dist: pyxtal<=1.0.7,>=0.5.5; extra == "pyxtal"
+Dynamic: license-file
 
 # structuretoolkit 
 

{structuretoolkit-0.0.31 → structuretoolkit-0.0.32}/pyproject.toml

@@ -24,7 +24,7 @@ classifiers = [
     "Programming Language :: Python :: 3.12",
 ]
 dependencies = [
-    "ase>=3.20.1,<=3.24.0",
+    "ase>=3.20.1,<=3.25.0",
     "numpy>=1.23.5,<=1.26.4",
     "scipy>=1.9.3,<=1.15.2",
 ]
@@ -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,<=2025.1.24",
+    "pymatgen>=2022.2.1,<=2025.3.10",
 ]
 pyscal = ["pyscal3>=3.2.5,<=3.2.7"]
 nglview = ["nglview>=2.7.7,<=3.1.4"]
-matplotlib = ["matplotlib==3.10.0"]
-plotly = ["plotly>=4.14.3,<=6.0.0"]
+matplotlib = ["matplotlib==3.10.1"]
+plotly = ["plotly>=4.14.3,<=6.0.1"]
 clusters = ["scikit-learn==1.6.1"]
-symmetry = ["spglib>=1.16.5,<=2.5.0"]
+symmetry = ["spglib>=1.16.5,<=2.6.0"]
 surface = [
-    "spglib>=1.16.5,<=2.5.0",
-    "pymatgen>=2022.2.1,<=2025.1.24",
+    "spglib>=1.16.5,<=2.6.0",
+    "pymatgen>=2022.2.1,<=2025.3.10",
 ]
 phonopy = [
-    "phonopy>=2.16.2,<=2.37.0",
-    "spglib>=1.16.5,<=2.5.0",
+    "phonopy>=2.16.2,<=2.38.0",
+    "spglib>=1.16.5,<=2.6.0",
 ]
-pyxtal = ["pyxtal>=0.5.5,<=1.0.6"]
+pyxtal = ["pyxtal>=0.5.5,<=1.0.7"]
 
 [tool.setuptools.packages.find]
 include = ["structuretoolkit*"]

{structuretoolkit-0.0.31 → structuretoolkit-0.0.32}/structuretoolkit/_version.py

@@ -8,11 +8,11 @@ import json
 
 version_json = '''
 {
- "date": "2025-02-17T16:35:26+0000",
+ "date": "2025-04-13T08:36:36+0200",
  "dirty": true,
  "error": null,
- "full-revisionid": "d97dc1bfc5641de3cb4dbbfb8cb25c97949ac6f5",
- "version": "0.0.31"
+ "full-revisionid": "6a0b89e67ab34d999e56a93afceaa1fbedf249bc",
+ "version": "0.0.32"
 }
 '''  # END VERSION_JSON
 

{structuretoolkit-0.0.31 → structuretoolkit-0.0.32}/structuretoolkit/analyse/neighbors.py

@@ -107,7 +107,7 @@ class Tree:
             raise KeyError(
                 f"{new_mode} not found. Available modes: {', '.join(self._mode.keys())}"
             )
-        self._mode = {key: False for key in self._mode}
+        self._mode = dict.fromkeys(self._mode, False)
         self._mode[new_mode] = True
 
     def __repr__(self) -> str:

{structuretoolkit-0.0.31 → structuretoolkit-0.0.32/structuretoolkit.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: structuretoolkit
-Version: 0.0.31
+Version: 0.0.32
 Summary: build, analyse and visualise atomistic structures for materials science
 Author-email: Jan Janssen <janssen@mpie.de>
 License: BSD 3-Clause License
@@ -49,34 +49,35 @@ Classifier: Programming Language :: Python :: 3.12
 Requires-Python: <3.13,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: ase<=3.24.0,>=3.20.1
+Requires-Dist: ase<=3.25.0,>=3.20.1
 Requires-Dist: numpy<=1.26.4,>=1.23.5
 Requires-Dist: scipy<=1.15.2,>=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<=2025.1.24,>=2022.2.1; extra == "grainboundary"
+Requires-Dist: pymatgen<=2025.3.10,>=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<=3.1.4,>=2.7.7; extra == "nglview"
 Provides-Extra: matplotlib
-Requires-Dist: matplotlib==3.10.0; extra == "matplotlib"
+Requires-Dist: matplotlib==3.10.1; extra == "matplotlib"
 Provides-Extra: plotly
-Requires-Dist: plotly<=6.0.0,>=4.14.3; extra == "plotly"
+Requires-Dist: plotly<=6.0.1,>=4.14.3; extra == "plotly"
 Provides-Extra: clusters
 Requires-Dist: scikit-learn==1.6.1; extra == "clusters"
 Provides-Extra: symmetry
-Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "symmetry"
+Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == "symmetry"
 Provides-Extra: surface
-Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "surface"
-Requires-Dist: pymatgen<=2025.1.24,>=2022.2.1; extra == "surface"
+Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == "surface"
+Requires-Dist: pymatgen<=2025.3.10,>=2022.2.1; extra == "surface"
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.37.0,>=2.16.2; extra == "phonopy"
-Requires-Dist: spglib<=2.5.0,>=1.16.5; extra == "phonopy"
+Requires-Dist: phonopy<=2.38.0,>=2.16.2; extra == "phonopy"
+Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == "phonopy"
 Provides-Extra: pyxtal
-Requires-Dist: pyxtal<=1.0.6,>=0.5.5; extra == "pyxtal"
+Requires-Dist: pyxtal<=1.0.7,>=0.5.5; extra == "pyxtal"
+Dynamic: license-file
 
 # structuretoolkit 
 

{structuretoolkit-0.0.31 → structuretoolkit-0.0.32}/structuretoolkit.egg-info/requires.txt

@@ -1,4 +1,4 @@
-ase<=3.24.0,>=3.20.1
+ase<=3.25.0,>=3.20.1
 numpy<=1.26.4,>=1.23.5
 scipy<=1.15.2,>=1.9.3
 
@@ -10,30 +10,30 @@ dscribe==2.1.1
 
 [grainboundary]
 aimsgb<=1.1.1,>=1.0.2
-pymatgen<=2025.1.24,>=2022.2.1
+pymatgen<=2025.3.10,>=2022.2.1
 
 [matplotlib]
-matplotlib==3.10.0
+matplotlib==3.10.1
 
 [nglview]
 nglview<=3.1.4,>=2.7.7
 
 [phonopy]
-phonopy<=2.37.0,>=2.16.2
-spglib<=2.5.0,>=1.16.5
+phonopy<=2.38.0,>=2.16.2
+spglib<=2.6.0,>=1.16.5
 
 [plotly]
-plotly<=6.0.0,>=4.14.3
+plotly<=6.0.1,>=4.14.3
 
 [pyscal]
 pyscal3<=3.2.7,>=3.2.5
 
 [pyxtal]
-pyxtal<=1.0.6,>=0.5.5
+pyxtal<=1.0.7,>=0.5.5
 
 [surface]
-spglib<=2.5.0,>=1.16.5
-pymatgen<=2025.1.24,>=2022.2.1
+spglib<=2.6.0,>=1.16.5
+pymatgen<=2025.3.10,>=2022.2.1
 
 [symmetry]
-spglib<=2.5.0,>=1.16.5
+spglib<=2.6.0,>=1.16.5