From 580021f885f447dd9676907205950531010d067f Mon Sep 17 00:00:00 2001
From: Carlo Pignedoli <c.pignedoli@gmail.com>
Date: Sat, 16 Mar 2024 10:07:09 +0100
Subject: [PATCH] `TrajectoryData` doesn't support numbers in atomic names
 (#212)

---
 aiida_cp2k/parsers/__init__.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

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