Merge branch 'develop' into allow_empty_particleset

CMakeLists.txt

@@ -690,7 +690,7 @@ IF(HDF5_FOUND)
   ENDIF()
   SET(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} ${HDF5_LIBRARIES})
 ELSE(HDF5_FOUND)
-  MESSAGE(FATAL_ERROR "Require HDF5 1.6.4 or higher. Set HDF5_ROOT")
+  MESSAGE(FATAL_ERROR "HDF5 not found. Set HDF5_ROOT")
 ENDIF(HDF5_FOUND)
 
 #make sure we can find boost if it's not in /usr

nexus/lib/machines.py

@@ -27,7 +27,7 @@
 #    Supercomputer                                                   #
 #      Represents a generic supercomputer with a batch queue.        #
 #      Base class for specific supercomputers.                       #
-#      See Jaguar, Kraken, Taub, OIC5, Hopper, Edison, BlueWatersXE, #
+#      See Jaguar, Kraken, Golub, OIC5, Hopper, Edison, BlueWatersXE,#
 #        BlueWatersXK, Titan, EOS, Vesta, Cetus, Mira, Lonestar,     #
 #        Matisse, Komodo, and Amos                                   #
 #                                                                    #
@@ -1975,13 +1975,13 @@ export MPI_MSGS_PER_PROC=32768
 
 
 
-class Taub(Supercomputer):
+class Golub(Supercomputer):
 
-    name = 'taub'
+    name = 'golub'
 
     def write_job_header(self,job):
         if job.queue is None:
-            job.queue='cse'
+            job.queue='secondary'
         #end if
         c=''
         c+='#PBS -q '+job.queue+'\n'
@@ -3395,7 +3395,7 @@ for cores in range(1,128+1):
 #            nodes sockets cores ram qslots  qlaunch  qsubmit     qstatus    qdelete
 Jaguar(      18688,   2,     8,   32,  100,  'aprun',     'qsub',   'qstat',    'qdel')
 Kraken(       9408,   2,     6,   16,  100,  'aprun',     'qsub',   'qstat',    'qdel')
-Taub(          400,   2,     6,   24,   50, 'mpirun',     'qsub',   'qstat',    'qdel')
+Golub(          512,  2,     6,   32, 1000, 'mpirun',     'qsub',   'qstat',    'qdel')
 OIC5(           28,   2,    16,  128, 1000, 'mpirun',     'qsub',   'qstat',    'qdel')
 Edison(        664,   2,    12,   64,  100,   'srun',   'sbatch',  'squeue', 'scancel')
 Cori(         9688,   1,    68,   96,  100,   'srun',   'sbatch',  'squeue', 'scancel')

utils/afqmctools/afqmctools/utils/pyscf_utils.py

@@ -41,6 +41,7 @@ def load_from_pyscf_chk(chkfile,hcore=None,orthoAO=False):
             # UHF
             isUHF = True
             assert(len(Xocc) == 2)
+            Xocc = numpy.asarray(Xocc)
         else:
             # KRHF
             isUHF = False