diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py index 440231b..211c61b 100644 --- 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