Source

modulefiles / turbomole / 6.3.1

#%Module 1.0
#

module-whatis "Sets up TURBOMOLE 6.3.1"

prepend-path PATH /usr/local/TURBOMOLE_6.3.1/scripts
setenv TURBODIR /usr/local/TURBOMOLE_6.3.1
unsetenv LANG
unsetenv LC_CTYPE

# determine if this is MPI or not
if {[info exists ::env(PBS_NODEFILE)]} {
  set nodenum [exec /usr/bin/wc -l $::env(PBS_NODEFILE) | /bin/grep -oP "^\\d+" ]
  if {[expr {$nodenum > 1}]} {
    prepend-path PATH /usr/local/mpich/bin
    setenv PARA_ARCH MPI
  }
}

# add OMP_NUM_THREADS if necessary
if {![info exists ::env(OMP_NUM_THREADS)]} {
  setenv OMP_NUM_THREADS [exec /bin/grep -c "^processor" /proc/cpuinfo]
}

prepend-path PATH /usr/local/TURBOMOLE_6.3.1/bin/[exec /usr/local/TURBOMOLE_6.3.1/scripts/sysname]