structuretoolkit 0.0.44__tar.gz → 0.0.45__tar.gz

{structuretoolkit-0.0.44 → structuretoolkit-0.0.45}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: structuretoolkit
-Version: 0.0.44
+Version: 0.0.45
 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
@@ -46,7 +46,7 @@ Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering :: Physics
 Requires-Python: <3.15,>=3.10
-Requires-Dist: ase<=3.28.0,>=3.24.0
+Requires-Dist: ase<=3.29.0,>=3.24.0
 Requires-Dist: numpy<=2.4.6,>=1.23.5
 Requires-Dist: scipy<=1.17.1,>=1.15.0
 Provides-Extra: clusters

{structuretoolkit-0.0.44 → structuretoolkit-0.0.45}/pyproject.toml

@@ -23,7 +23,7 @@ classifiers = [
     "Programming Language :: Python :: 3.13",
 ]
 dependencies = [
-    "ase>=3.24.0,<=3.28.0",
+    "ase>=3.24.0,<=3.29.0",
     "numpy>=1.23.5,<=2.4.6",
     "scipy>=1.15.0,<=1.17.1",
 ]

{structuretoolkit-0.0.44 → structuretoolkit-0.0.45}/src/structuretoolkit/_version.py

@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
 commit_id: str | None
 __commit_id__: str | None
 
-__version__ = version = '0.0.44'
-__version_tuple__ = version_tuple = (0, 0, 44)
+__version__ = version = '0.0.45'
+__version_tuple__ = version_tuple = (0, 0, 45)
 
 __commit_id__ = commit_id = None

{structuretoolkit-0.0.44 → structuretoolkit-0.0.45}/src/structuretoolkit/analyse/snap.py

@@ -268,8 +268,8 @@ def _set_ase_structure(lmp, structure: Atoms):
     elem_all = np.array([el_dict[el] + 1 for el in structure.get_chemical_symbols()])
     lmp.create_atoms(
         n=len(structure),
-        id=None,
-        type=(len(elem_all) * c_int)(*elem_all),
+        atomid=None,
+        atype=(len(elem_all) * c_int)(*elem_all),
         x=(len(positions) * c_double)(*positions),
         v=None,
         image=None,
@@ -547,12 +547,12 @@ def _extract_computes_snap(
     Returns:
         np.ndarray: Output of the LAMMPS compute command
     """
-    lmp_atom_ids = lmp.numpy.extract_atom_iarray("id", num_atoms).flatten()
+    lmp_atom_ids = lmp.numpy.extract_atom(name="id", nelem=num_atoms).flatten()
     cond = bool(np.all(lmp_atom_ids == 1 + np.arange(num_atoms)))
     assert cond, "LAMMPS seems to have lost atoms"
 
     # Extract types
-    lmp_types = lmp.numpy.extract_atom_iarray(name="type", nelem=num_atoms).flatten()
+    lmp_types = lmp.numpy.extract_atom(name="type", nelem=num_atoms).flatten()
     lmp_volume = lmp.get_thermo("vol")
 
     # Extract Bsum