structuretoolkit 0.0.34__tar.gz → 0.0.35__tar.gz

{structuretoolkit-0.0.34 → structuretoolkit-0.0.35}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: structuretoolkit
-Version: 0.0.34
+Version: 0.0.35
 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
@@ -48,12 +48,12 @@ Classifier: Programming Language :: Python :: 3.12
 Classifier: Topic :: Scientific/Engineering :: Physics
 Requires-Python: <3.13,>=3.9
 Requires-Dist: ase<=3.26.0,>=3.20.1
-Requires-Dist: numpy<=1.26.4,>=1.23.5
-Requires-Dist: scipy<=1.15.2,>=1.9.3
+Requires-Dist: numpy<=2.3.3,>=1.23.5
+Requires-Dist: scipy<=1.16.2,>=1.9.3
 Provides-Extra: clusters
 Requires-Dist: scikit-learn==1.6.1; extra == 'clusters'
 Provides-Extra: dscribe
-Requires-Dist: dscribe==2.1.1; 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<=2025.3.10,>=2022.2.1; extra == 'grainboundary'
@@ -62,14 +62,14 @@ Requires-Dist: matplotlib==3.10.3; extra == 'matplotlib'
 Provides-Extra: nglview
 Requires-Dist: nglview<=3.1.4,>=2.7.7; extra == 'nglview'
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.43.1,>=2.16.2; extra == 'phonopy'
+Requires-Dist: phonopy<=2.43.2,>=2.16.2; extra == 'phonopy'
 Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == 'phonopy'
 Provides-Extra: plotly
-Requires-Dist: plotly<=6.2.0,>=4.14.3; extra == 'plotly'
+Requires-Dist: plotly<=6.3.0,>=4.14.3; extra == 'plotly'
 Provides-Extra: pyscal
 Requires-Dist: pyscal3<=3.3.0,>=3.2.5; extra == 'pyscal'
 Provides-Extra: pyxtal
-Requires-Dist: pyxtal<=1.1.0,>=0.5.5; extra == 'pyxtal'
+Requires-Dist: pyxtal<=1.1.1,>=0.5.5; extra == 'pyxtal'
 Provides-Extra: surface
 Requires-Dist: pymatgen<=2025.3.10,>=2022.2.1; extra == 'surface'
 Requires-Dist: spglib<=2.6.0,>=1.16.5; extra == 'surface'

{structuretoolkit-0.0.34 → structuretoolkit-0.0.35}/pyproject.toml

@@ -25,8 +25,8 @@ classifiers = [
 ]
 dependencies = [
     "ase>=3.20.1,<=3.26.0",
-    "numpy>=1.23.5,<=1.26.4",
-    "scipy>=1.9.3,<=1.15.2",
+    "numpy>=1.23.5,<=2.3.3",
+    "scipy>=1.9.3,<=1.16.2",
 ]
 dynamic = ["version"]
 
@@ -36,7 +36,7 @@ Documentation = "https://github.com/pyiron/structuretoolkit"
 Repository = "https://github.com/pyiron/structuretoolkit"
 
 [project.optional-dependencies]
-dscribe = ["dscribe==2.1.1"]
+dscribe = ["dscribe==2.1.2"]
 grainboundary = [
     "aimsgb>=1.0.2,<=1.1.1",
     "pymatgen>=2022.2.1,<=2025.3.10",
@@ -44,7 +44,7 @@ grainboundary = [
 pyscal = ["pyscal3>=3.2.5,<=3.3.0"]
 nglview = ["nglview>=2.7.7,<=3.1.4"]
 matplotlib = ["matplotlib==3.10.3"]
-plotly = ["plotly>=4.14.3,<=6.2.0"]
+plotly = ["plotly>=4.14.3,<=6.3.0"]
 clusters = ["scikit-learn==1.6.1"]
 symmetry = ["spglib>=1.16.5,<=2.6.0"]
 surface = [
@@ -52,10 +52,10 @@ surface = [
     "pymatgen>=2022.2.1,<=2025.3.10",
 ]
 phonopy = [
-    "phonopy>=2.16.2,<=2.43.1",
+    "phonopy>=2.16.2,<=2.43.2",
     "spglib>=1.16.5,<=2.6.0",
 ]
-pyxtal = ["pyxtal>=0.5.5,<=1.1.0"]
+pyxtal = ["pyxtal>=0.5.5,<=1.1.1"]
 
 [tool.ruff]
 exclude = [".ci_support", "tests", "setup.py", "_version.py"]

{structuretoolkit-0.0.34 → structuretoolkit-0.0.35}/structuretoolkit/__init__.py

@@ -88,6 +88,7 @@ from structuretoolkit.common import (
     center_coordinates_in_unit_cell,
     get_cell,
     get_extended_positions,
+    get_number_species_atoms,
     get_vertical_length,
     get_wrapped_coordinates,
     pymatgen_to_ase,
@@ -113,6 +114,7 @@ __all__ = [
     "get_mean_positions",
     "get_neighborhood",
     "get_neighbors",
+    "get_number_species_atoms",
     "get_steinhardt_parameters",
     "get_strain",
     "get_symmetry",

{structuretoolkit-0.0.34 → structuretoolkit-0.0.35}/structuretoolkit/_version.py

@@ -28,7 +28,7 @@ version_tuple: VERSION_TUPLE
 commit_id: COMMIT_ID
 __commit_id__: COMMIT_ID
 
-__version__ = version = '0.0.34'
-__version_tuple__ = version_tuple = (0, 0, 34)
+__version__ = version = '0.0.35'
+__version_tuple__ = version_tuple = (0, 0, 35)
 
 __commit_id__ = commit_id = None

{structuretoolkit-0.0.34 → structuretoolkit-0.0.35}/structuretoolkit/common/__init__.py

@@ -4,6 +4,7 @@ from structuretoolkit.common.helper import (
     center_coordinates_in_unit_cell,
     get_cell,
     get_extended_positions,
+    get_number_species_atoms,
     get_vertical_length,
     get_wrapped_coordinates,
     select_index,
@@ -22,6 +23,7 @@ __all__ = [
     "center_coordinates_in_unit_cell",
     "get_cell",
     "get_extended_positions",
+    "get_number_species_atoms",
     "get_vertical_length",
     "get_wrapped_coordinates",
     "select_index",

{structuretoolkit-0.0.34 → structuretoolkit-0.0.35}/structuretoolkit/common/helper.py

@@ -5,6 +5,20 @@ from ase.atoms import Atoms
 from scipy.sparse import coo_matrix
 
 
+def get_number_species_atoms(structure: Atoms):
+    """Returns a dictionary with the species in the structure and the corresponding count in the structure
+
+    Args:
+        structure
+
+    Returns:
+        dict: A dictionary with the species and the corresponding count
+
+    """
+    elements_lst = structure.get_chemical_symbols()
+    return {species: elements_lst.count(species) for species in set(elements_lst)}
+
+
 def get_extended_positions(
     structure: Atoms,
     width: float,