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mvariables
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#!/usr/bin/env bash
# globals
export au=1.88972612456506
export au3=6.74833449394997
export ev=13.605698066
alias grep='grep --color=auto'
# -- PATHS
export PATH=~/mcode/mBASH:$PATH
# -- PYTHONPATHS
export PYTHONPATH=~/mcode:$PYTHONPATH
HISTSIZE=-1
HISTFILESIZE=-1
HOSTNAME=`hostname`
case $HOSTNAME in
lnc-170365 )
export OMP_NUM_THREADS=6
;;
matsci.dne.bnl.gov )
export OMP_NUM_THREADS=12
;;
esac
# thinkpadx1 )
# export OMP_NUM_THREADS=1
# alias VESTA=~/software/VESTA-x86_64/VESTA
# source /opt/intel/bin/compilervars.sh -arch intel64 -platform linux
# source /opt/intel/mkl/bin/mklvars.sh intel64
# export LD_LIBRARY_PATH=~/software/fftw-3.3.5/lib:$LD_LIBRARY_PATH
# export PATH=~/software/vasp/vasp.5.4.4/bin/:$PATH
# export PATH=~/code/_local/think:$PATH
# ;;
#
# WNE158260 )
# export OMP_NUM_THREADS=4
# source /opt/intel/bin/compilervars.sh -arch intel64 -platform linux
# source /opt/intel/mkl/bin/mklvars.sh intel64
# export PATH=~/code/_local/ames:$PATH
#
# #=====================================================================================
# # The following shell variables are needed for executing scripts in exciting tutorials
# #
# export EXCITINGROOT=/home/mtopsakal/software/_src/EXCITING/nitrogen-14
# export EXCITINGBIN=$EXCITINGROOT/bin
# export EXCITINGTOOLS=$EXCITINGROOT/tools
# export EXCITINGSTM=$EXCITINGTOOLS/stm
# export EXCITINGVISUAL=$EXCITINGROOT/xml/visualizationtemplates
# export EXCITINGCONVERT=$EXCITINGROOT/xml/inputfileconverter
# #-------------------------------------------------------------------------------------
# export TIMEFORMAT=" Elapsed time = %0lR"
# #-------------------------------------------------------------------------------------
# export WRITEMINMAX="1"
# #-------------------------------------------------------------------------------------
# export PYTHONPATH=$PYTHONPATH:$EXCITINGSTM
# export PATH=$PATH:$EXCITINGTOOLS:$EXCITINGBIN:$EXCITINGSTM
# #-------------------------------------------------------------------------------------
# function DOS () { xsltproc $EXCITINGVISUAL/xmldos2grace.xsl dos.xml > $1 ; }
# function BAND () { xsltproc $EXCITINGVISUAL/xmlband2agr.xsl bandstructure.xml ; }
# #=====================================================================================
#