Try chkfile support

greghjones · Feb 23, 2024 · 049eaef · 049eaef
1 parent f2833aa
commit 049eaef
Showing 1 changed file with 15 additions and 0 deletions.
diff --git a/pysisyphus/calculators/CFOUR.py b/pysisyphus/calculators/CFOUR.py
@@ -245,6 +245,21 @@ def run_calculation(self, atoms, coords, calc_type, **prepare_kwargs):
         inp = self.prepare_input(atoms, coords, calc_type, **prepare_kwargs)
         results = self.run(inp, calc=calc_type)
         return results
+
+    def get_chkfiles(self):
+        return {
+            "initden": self.initden,
+        }
+
+
+    def set_chkfiles(self, chkfiles):
+        try:
+            initden = chkfiles["initden"]
+            self.initden = initden
+            self.log(f"Set chkfile '{initden}' as initden.")
+        except KeyError:
+            self.log("Found no initden information in chkfiles!")
+
 
     def __str__(self):
         return f"CFOUR({self.name})"