fix bug in creation of trajectory

aiidateam · Mar 15, 2024 · 4fc61a4 · 4fc61a4
1 parent 7c2dd38
commit 4fc61a4
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py
@@ -8,6 +8,7 @@
 
 import ase
 import numpy as np
+import re
 from aiida import common, engine, orm, parsers, plugins
 
 from .. import utils
@@ -128,7 +129,7 @@ def _read_stdout(self):
     def _parse_trajectory(self, structure):
         """CP2K trajectory parser."""
 
-        symbols = [str(site.kind_name) for site in structure.sites]
+        symbols = [re.sub(r"\d+", "", str(site.kind_name)) for site in structure.sites]
 
         # Handle the positions trajectory
         xyz_traj_fname = self.node.process_class._DEFAULT_TRAJECT_XYZ_FILE_NAME