Merge pull request #26 from lcmd-epfl/fix-issue-22

Fix charge and splin CLI for SPAHM(b) (issue #22)
lcmd-epfl · Apr 12, 2024 · 61d3c3b · 61d3c3b
2 parents 348058b + 8aeda39
commit 61d3c3b
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/qstack/spahm/rho/bond.py b/qstack/spahm/rho/bond.py
@@ -83,8 +83,8 @@ def main():
 
     if args.filename.endswith('xyz'):
         xyzlist = [args.filename]
-        charge  = [int(args.charge) or 0]
-        spin    = [int(args.spin) or 0]
+        charge  = [int(args.charge) if args.charge else 0]
+        spin    = [int(args.spin)   if args.spin   else None]
     else:
         xyzlistfile = args.filename
         xyzlist = utils.get_xyzlist(xyzlistfile)