source_me

#!/bin/bash

# Usage:
#  $ source /path/to/source_me


# Helper functions
function __print()
{
   if [ "$SILENT" == "0" ]; then
      echo $@
   fi
}

function __usage()
{
   echo "Usage: source source_me"
}

# Settings
SILENT=0

# Process command line
while [ "$1" != "" ]; do
   case $1 in
      --silent)
         SILENT=1
         ;;
      -h | --help )
         __usage
         return 1
         ;;
      * )
         __usage
         return 1
   esac
   shift
done

#
# Set paths
#

export PYLMPSPATH=`pwd`

__print "Set PATH to pylmps:" 
__print $PYLMPSPATH

__print "Set PATH for xtb:"
export XTBPATH=/home/$USER/miniconda3/envs/molsys/share/xtb

__print "Set PATH to molsys:" 
export PYTHONPATH=/home/$USER/sandbox/molsys:$PYTHONPATH
export PATH=/home/$USER/sandbox/molsys/scripts:$PATH

__print "Set PYTHONPATH to lammps interface"
export PYTHONPATH=/home/$USER/sandbox/lammps_newSept2020/python:$PYTHONPATH
export REAXFF_FILES=/home/$USER/sandbox/lammps_newSept2020/potentials

export PYTHONPATH=$PYLMPSPATH:$PYTHONPATH
export PATH=$PYLMPSPATH/scripts:$PATH

__print "Environment settings:"
__print "----------------------"
__print "PATH       :" $PATH
__print "PYTHONPATH :" $PYTHONPATH
__print "PYTHON     :" $(which python)
__print "AGENT      :" $(whoami)
__print "MACHINE    :" $(hostname)