converted cp2k node to ips.Node (#353)

zincware · Dec 3, 2024 · c5d785a · c5d785a
1 parent 62ee390
commit c5d785a
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/ipsuite/calculators/cp2k.py b/ipsuite/calculators/cp2k.py
@@ -165,7 +165,7 @@ def frames(self):
         return atoms
 
 
-class CP2KSinglePoint(base.ProcessAtoms):
+class CP2KSinglePoint(base.IPSNode):
     """Node for running CP2K Single point calculations.
 
     Parameters
@@ -184,6 +184,8 @@ class CP2KSinglePoint(base.ProcessAtoms):
         A cp2k Node that has a wfn restart file.
     """
 
+    data: list[ase.Atoms] = zntrack.deps()
+
     cp2k_shell: str | None = zntrack.params(None)
     cp2k_params: str = zntrack.params_path("cp2k.yaml")
     cp2k_files: str = zntrack.deps_path(None)