Fixed memory specification

cyllab · Jan 15, 2024 · d9c84e1 · d9c84e1
1 parent cd412fc
commit d9c84e1
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Showing 3 changed files with 76 additions and 76 deletions.
diff --git a/ccinput/packages/nwchem.py b/ccinput/packages/nwchem.py
@@ -60,7 +60,7 @@ class NWChemCalculation:
 
     def __init__(self, calc):
         self.calc = calc
-        self.calc.mem = f"{self.calc.mem} mb"
+        self.calc.mem = f"{int(self.calc.mem/self.calc.nproc)} mb"
         self.has_scan = False
         self.appendix = []
         self.command_line = ""

diff --git a/ccinput/packages/xtb.py b/ccinput/packages/xtb.py
@@ -241,7 +241,7 @@ def handle_specifications(self):
                     self.concerted_scan = True
 
                 else:
-                    raise InvalidParameter("Invalid specification: {ss}")
+                    raise InvalidParameter(f"Invalid specification: {ss}")
             elif len(ss) == 2:
                 if ss[0] == "o" or ss[0] == "opt":
                     if ss[1] not in [