diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py index 440231b..6045ef7 100644 --- a/aiida_cp2k/parsers/__init__.py +++ b/aiida_cp2k/parsers/__init__.py @@ -6,6 +6,8 @@ ############################################################################### """AiiDA-CP2K output parser.""" +import re + import ase import numpy as np from aiida import common, engine, orm, parsers, plugins @@ -128,7 +130,7 @@ 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