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Copy pathRunType.sh
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executable file
·27 lines (26 loc) · 903 Bytes
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# Test what kind of calculations you are running
# Normanl optimization OPT
# IBRION = 1,2,3
# Vibrational Calculation VIB
# IBRION = 5
# Initial VASPSol Calculation VASPSOL
# pwd=VASPSol
# Final VASPSol Calculation LSOL
# LSOL = .TRUE., pwd=LSOL
# Bader charge Calculations BADER
# LAECHG = .TRUE., NSW = 0
#-----------------------------Bader charge-----------------------
if [ `editTag.sh get LAECHG` == ".TRUE." ] && [ `editTag.sh get NSW` == "0" ];then
echo "BADER"
#----------------------------Initial VASPSol--------------------
elif [ `basename $PWD` == "VASPSol" ];then
echo "VASPSol"
#----------------------------Final VASPSol----------------------
elif [ `basename $PWD` == "LSOL" ] && [ `editTag.sh get LSOL` == ".TRUE." ];then
echo "LSOL"
#----------------------------Frequnecy Calculation-----------------
elif [ `editTag.sh get IBRION` == "5" ];then
echo "VIB"
else
echo "OPT"
fi