Merge pull request #36 from lcmd-epfl/fix-issue-#33

Fix a typo that could mess up spin/charge for open-shell neutral systems

qstack/spahm/rho/bond.py

@@ -83,8 +83,8 @@ def main():
 
     if args.filename.endswith('xyz'):
         xyzlist = [args.filename]
-        charge  = [int(args.charge) if args.charge else 0]
-        spin    = [int(args.spin)   if args.spin   else None]
+        charge  = [int(args.charge) if args.charge is not None else 0]
+        spin    = [int(args.spin)   if args.spin   is not None else None]
     else:
         xyzlistfile = args.filename
         xyzlist = utils.get_xyzlist(xyzlistfile)

qstack/spahm/rho/utils.py

@@ -33,7 +33,10 @@ def load_mols(xyzlist, charge, spin, basis, printlevel=0, units='ANG'):
     mols = []
     for xyzfile, ch, sp in zip(xyzlist, charge, spin):
         if printlevel>0: print(xyzfile, flush=True)
-        mols.append(compound.xyz_to_mol(xyzfile, basis, charge=0 if ch is None else ch, spin=0 if ch is None else sp, unit=units)) #TODO
+        mols.append(compound.xyz_to_mol(xyzfile, basis,
+                                        charge=0 if ch is None else ch,
+                                        spin=0 if sp is None else sp,
+                                        unit=units))
     if printlevel>0: print()
     return mols