recreate calc (#378)

* Update cp2k.py * remove restart files if not converged --------- Co-authored-by: PythonFZ <[email protected]>
zincware · Dec 13, 2024 · bf157db · bf157db
1 parent b73dd4c
commit bf157db
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/ipsuite/calculators/cp2k.py b/ipsuite/calculators/cp2k.py
@@ -105,6 +105,10 @@ def run(self):
                     raise err
                 log.warning(f"Skipping calculation: {err}")
                 self.failed_configs["skipped"].append(idx)
+                # remove restart files after non-converged runs
+                for file in self.cp2k_directory.glob("*wfn"):
+                    file.unlink()
+                calc = self.get_calculator()
                 continue
 
         for file in self.cp2k_directory.glob("cp2k-RESTART.wfn.*"):