atomistics 0.3.2__tar.gz → 0.3.3__tar.gz

{atomistics-0.3.2 → atomistics-0.3.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: atomistics
-Version: 0.3.2
+Version: 0.3.3
 Summary: Interfaces for atomistic simulation codes and workflows
 Project-URL: Homepage, https://github.com/pyiron/atomistics
 Project-URL: Documentation, https://atomistics.readthedocs.io
@@ -71,9 +71,9 @@ Requires-Dist: pandas<=2.3.3,>=2.0.3; extra == 'lammps-phonons'
 Requires-Dist: pyiron-lammps<=0.4.9,>=0.3.2; extra == 'lammps-phonons'
 Requires-Dist: pylammpsmpi<=0.3.6,>=0.2.1; extra == 'lammps-phonons'
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.43.2,>=2.20.0; extra == 'phonopy'
+Requires-Dist: phonopy<=2.43.6,>=2.20.0; extra == 'phonopy'
 Requires-Dist: seekpath<=2.1.0,>=1.9.0; extra == 'phonopy'
-Requires-Dist: structuretoolkit<=0.0.36,>=0.0.10; extra == 'phonopy'
+Requires-Dist: structuretoolkit<=0.0.37,>=0.0.10; extra == 'phonopy'
 Provides-Extra: qe
 Requires-Dist: pwtools==1.3.0; extra == 'qe'
 Provides-Extra: sphinxdft

{atomistics-0.3.2 → atomistics-0.3.3}/atomistics/_version.py

@@ -28,7 +28,7 @@ version_tuple: VERSION_TUPLE
 commit_id: COMMIT_ID
 __commit_id__: COMMIT_ID
 
-__version__ = version = '0.3.2'
-__version_tuple__ = version_tuple = (0, 3, 2)
+__version__ = version = '0.3.3'
+__version_tuple__ = version_tuple = (0, 3, 3)
 
 __commit_id__ = commit_id = None

{atomistics-0.3.2 → atomistics-0.3.3}/atomistics/calculators/lammps/phonon.py

@@ -113,9 +113,9 @@ def calc_molecular_dynamics_phonons_with_lammpslib(
     if supercell is None:
         supercell = [2, 2, 2]
     dp_structure = Structure(
-        cell=phonopy_unitcell.get_cell(),
-        scaled_positions=phonopy_unitcell.get_scaled_positions(),
-        atomic_elements=phonopy_unitcell.get_chemical_symbols(),
+        cell=phonopy_unitcell.cell,
+        scaled_positions=phonopy_unitcell.scaled_positions,
+        atomic_elements=phonopy_unitcell.symbols,
         primitive_matrix=phonopy_primitive_matrix,
         force_constants=ForceConstants(
             force_constants,

{atomistics-0.3.2 → atomistics-0.3.3}/atomistics/workflows/phonons/helper.py

@@ -220,7 +220,7 @@ class PhonopyThermalProperties:
             np.ndarray: The volumes.
         """
         return np.array(
-            [self._phonopy.unitcell.get_volume()]
+            [self._phonopy.unitcell.volume]
             * len(self._thermal_properties["temperatures"])
         )
 
@@ -287,7 +287,7 @@ def get_tasks_for_harmonic_approximation(
         unitcell=unitcell,
         supercell_matrix=get_supercell_matrix(
             interaction_range=interaction_range,
-            cell=unitcell.get_cell(),
+            cell=unitcell.cell,
         ),
         primitive_matrix=primitive_matrix,
         factor=factor,
@@ -301,7 +301,7 @@ def get_tasks_for_harmonic_approximation(
             structure_with_magmoms=structure,
             structure=structuretoolkit.common.phonopy_to_atoms(sc),
             interaction_range=interaction_range,
-            cell=unitcell.get_cell(),
+            cell=unitcell.cell,
         )
         for ind, sc in enumerate(phonopy_obj.supercells_with_displacements)
     }

{atomistics-0.3.2 → atomistics-0.3.3}/pyproject.toml

@@ -39,9 +39,9 @@ Repository = "https://github.com/pyiron/atomistics"
 
 [project.optional-dependencies]
 phonopy = [
-    "phonopy>=2.20.0,<=2.43.2",
+    "phonopy>=2.20.0,<=2.43.6",
     "seekpath>=1.9.0,<=2.1.0",
-    "structuretoolkit>=0.0.10,<=0.0.36",
+    "structuretoolkit>=0.0.10,<=0.0.37",
 ]
 gpaw = [
     "gpaw>=21.6.0,<=25.7.0",