Merge pull request #1075 from pyiron/dependabot/pip/pymatgen-2023.5.31

Bump pymatgen from 2023.5.10 to 2023.5.31
pyiron · Jun 5, 2023 · b954db3 · b954db3
2 parents dd59d1a + e3e40cf
commit b954db3
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
@@ -15,7 +15,7 @@ dependencies:
 - phonopy =2.19.1
 - pint =0.21
 - pyiron_base =0.5.39
-- pymatgen =2023.5.10
+- pymatgen =2023.5.31
 - pyscal =2.10.18
 - scikit-learn =1.2.2
 - scipy =1.10.1

diff --git a/pyiron_atomistics/atomistics/structure/atoms.py b/pyiron_atomistics/atomistics/structure/atoms.py
@@ -3312,14 +3312,14 @@ def pyiron_to_pymatgen(pyiron_obj):
         sel_dyn_list = pyiron_obj.selective_dynamics
         pyiron_obj_conv.selective_dynamics = [True, True, True]
         ase_obj = pyiron_to_ase(pyiron_obj_conv)
-        pymatgen_obj_conv = AseAtomsAdaptor().get_structure(atoms=ase_obj, cls=None)
+        pymatgen_obj_conv = AseAtomsAdaptor().get_structure(atoms=ase_obj)
         new_site_properties = pymatgen_obj_conv.site_properties
         new_site_properties["selective_dynamics"] = sel_dyn_list
         pymatgen_obj = pymatgen_obj_conv.copy(site_properties=new_site_properties)
     else:
         ase_obj = pyiron_to_ase(pyiron_obj_conv)
         _check_if_simple_atoms(atoms=ase_obj)
-        pymatgen_obj = AseAtomsAdaptor().get_structure(atoms=ase_obj, cls=None)
+        pymatgen_obj = AseAtomsAdaptor().get_structure(atoms=ase_obj)
     return pymatgen_obj
 
 

diff --git a/setup.py b/setup.py
@@ -53,7 +53,7 @@
         'phonopy==2.19.1',
         'pint==0.21',
         'pyiron_base==0.5.39',
-        'pymatgen==2023.5.10',
+        'pymatgen==2023.5.31',
         'scipy==1.10.1',
         'seekpath==2.1.0',
         'scikit-learn==1.2.2',