Skip to content

Commit b0bd7ab

Browse files
committed
Changing the criteria for maximumRadicalElectrons.
Prior to this, single atoms were allowed to bypass this criteria, but this is neither well documented or intuitive. We should get rid of it, especially since we can now individually allow seed mech and input species to bypass constraints.
1 parent 85cf644 commit b0bd7ab

File tree

1 file changed

+1
-1
lines changed

1 file changed

+1
-1
lines changed

rmgpy/rmg/model.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1741,6 +1741,6 @@ def failsSpeciesConstraints(self, species):
17411741
return True
17421742
if len(struct.atoms) - H > maxHeavyAtoms:
17431743
return True
1744-
if (struct.getNumberOfRadicalElectrons() > maxRadicals) and (len(struct.atoms) - H > 1):
1744+
if (struct.getNumberOfRadicalElectrons() > maxRadicals):
17451745
return True
17461746
return False

0 commit comments

Comments
 (0)