fix another QChem tweaking bug

dcossey014 · Dec 3, 2015 · 1cf03d7 · 1cf03d7
1 parent 23530a3
commit 1cf03d7
Showing 1 changed file with 18 additions and 16 deletions.
diff --git a/custodian/qchem/jobs.py b/custodian/qchem/jobs.py
@@ -88,22 +88,24 @@ def _modify_qchem_according_to_version(cls, qchem_cmd):
             cur_version = get_qchem_version()
         except:
             cur_version = parse_version("4.3.0")
-        if cur_version >= parse_version("4.3.0"):
-            if (cmd2 is not None) and (cmd2[0] == "qchem"):
-                if "-dbg" not in cmd2:
-                    cmd2.insert(1, "-dbg")
-                if "-seq" in cmd2:
-                    cmd2.remove("-seq")
-                if "PBS_JOBID" in os.environ and \
-                        ("hopque" in os.environ["PBS_JOBID"] or
-                         "edique" in os.environ["PBS_JOBID"]):
-                    if "-pbs" not in cmd2:
-                        cmd2.insert(2, "-pbs")
-        else:
-            if "-dbg" in cmd2:
-                cmd2.remove("-dbg")
-            if "-pbs" in cmd2:
-                cmd2.remove("-pbs")
+        if cmd2 is not None:
+            if cur_version >= parse_version("4.3.0"):
+                if cmd2[0] == "qchem":
+                    if "-dbg" not in cmd2:
+                        cmd2.insert(1, "-dbg")
+                    if "-seq" in cmd2:
+                        cmd2.remove("-seq")
+                    if "PBS_JOBID" in os.environ and \
+                            ("hopque" in os.environ["PBS_JOBID"] or
+                             "edique" in os.environ["PBS_JOBID"]):
+                        if "-pbs" not in cmd2:
+                            cmd2.insert(2, "-pbs")
+            else:
+                if "-dbg" in cmd2:
+                    cmd2.remove("-dbg")
+                if "-pbs" in cmd2:
+                    cmd2.remove("-pbs")
+        print("CMD2 is, ", cmd2)
         return cmd2
 
     def _set_qchem_memory(self, qcinp=None):