Dear Z2pack team,

I have complied Wannier90 1.2 on top of VASP, and then I downloaded and installed z2pack like below:

(py35) [verali@farber input]$ python
Python 3.5.2 |Anaconda 4.2.0 (64-bit)| (default, Jul  2 2016, 17:53:06) 
[GCC 4.4.7 20120313 (Red Hat 4.4.7-1)] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import z2pack
>>> z2pack.__version__
'2.0.3'
>>> 

I think this means I have successfully installed z2pack, right?

But when I run run.py script, it had the error:

  File "run.py", line 14, in <module>
Traceback (most recent call last):
  File "run.py", line 14, in <module>
    import z2pack
ImportError: No module named z2pack
Traceback (most recent call last):
  File "run.py", line 14, in <module>


Below is my job file:



vpkg_require intel/2015.3.187
vpkg_require openmpi/1.8.5

#$ -pe mpi 40 
#$ -l m_mem_free=3G
#$ -l h_cpu=09:00:00
##$ -l exclusive=1

MY_EXE="/home/work/mtg/users/bin/vasp_ncl"

MY_EXE_ARGS=()

#
# Uncomment to enable lots of additional information as OpenMPI executes
# your job:
#
#SHOW_MPI_DEBUGGING=YES

##
## You should NOT need to change anything after this comment.
##
OPENMPI_FLAGS="--display-map --mca btl ^openib --mca oob_tcp_if_exclude lo,ib0 --mca btl_tcp_if_exclude lo,ib0"
if [ "${WANT_CPU_AFFINITY:-NO}" = "YES" ]; then
  OPENMPI_FLAGS="${OPENMPI_FLAGS} --bind-to core"
fi
if [ "${WANT_NPROC:-0}" -gt 0 ]; then
  OPENMPI_FLAGS="${OPENMPI_FLAGS} --np ${WANT_NPROC} --map-by node"
fi
if [ "${SHOW_MPI_DEBUGGING:-NO}" = "YES" ]; then
  OPENMPI_FLAGS="${OPENMPI_FLAGS} --debug-devel --debug-daemons --display-devel-map --display-devel-allocation --mca mca_verbose 1 --mca coll_base_verbose 1 --mca ras_base_verbose 1 --mca ras_gridengine_debug 1 --mca ras_gridengine_verbose 1 --mca btl_base_verbose 1 --mca mtl_base_verbose 1 --mca plm_base_verbose 1 --mca pls_rsh_debug 1"
  if [ "${WANT_CPU_AFFINITY:-NO}" = "YES" ]; then
    OPENMPI_FLAGS="${OPENMPI_FLAGS} --report-bindings"
  fi
fi

echo "GridEngine parameters:"
echo "  mpirun        = "`which mpirun`
echo "  nhosts        = $NHOSTS”
echo "  nproc         = $NSLOTS"
echo "  executable    = $MY_EXE"
echo "  MPI flags     = $OPENMPI_FLAGS"
echo "-- begin OPENMPI run -- on "
mpirun ${OPENMPI_FLAGS} python run.py
echo "-- end OPENMPI run -- on “

Pls help to advise how can I solve this problem.

Thanks in advance.

Wei Li
Ph.D student 
University of Delaware