Merge pull request #227 from pyiron/remove_structure_check

Remove structure set
pyiron · Jul 22, 2024 · 8f27c41 · 8f27c41
2 parents 58e6068 + f8ef183
commit 8f27c41
Showing 1 changed file with 0 additions and 7 deletions.
diff --git a/pylammpsmpi/wrapper/ase.py b/pylammpsmpi/wrapper/ase.py
@@ -145,13 +145,6 @@ def interactive_structure_setter(
         el_eam_lst,
         calc_md=True,
     ):
-        if self._structure is not None:
-            old_symbols = get_species_symbols(structure=self._structure)
-            new_symbols = get_species_symbols(structure)
-            if any(old_symbols != new_symbols):
-                raise ValueError(
-                    f"structure has different chemical symbols than old one: {new_symbols} != {old_symbols}"
-                )
         self.interactive_lib_command(command="clear")
         control_dict = set_selective_dynamics(structure=structure, calc_md=calc_md)
         self.interactive_lib_command(command="units " + units)