Small fixes.

Author: bbusemeyer

PySCF.py

@@ -55,7 +55,8 @@ def set_options(self, d):
             "Make sure all of 'ncore','nelec','ncas','tol','method' are set."
   #-----------------------------------------------
   def is_consistent(self,other):
-    skipkeys = ['completed','chkfile']
+    # dm_generator currently gets printed differently because of the dictionaries.
+    skipkeys = ['completed','chkfile','dm_generator']
     for otherkey in other.__dict__.keys():
       if otherkey not in self.__dict__.keys():
         print('other is missing a key.')

QWalkRunner.py

@@ -134,7 +134,7 @@ def run(self,qwinps,qwouts,jobname=None):
          "#PBS -o %s \n"%jobout +\
          self.prefix+"\n" +\
          "cd ${PBS_O_WORKDIR}\n" +\
-         "module load openmpi/1.4-gcc+ifort" +\
+         "module load openmpi/1.4-gcc+ifort\n" +\
          "mpirun -np %i %s %s > %s \n"%(np_tot,self.exe,qwinp,qwinp+'.out') +\
          self.postfix
       qsubfile=qwinp+".qsub"

submitter.py

@@ -64,7 +64,6 @@ def check_PBS_stati(queueid):
       ).decode()
   except sub.CalledProcessError:
     return "unknown"
-  print(qstat)
   qstat=qstat.split('\n')
   for qid in queueid:
     for line in qstat: