TURBOMOLE Modules > Define
Automatimg Define
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ym21d@fsu.edu:
I am using turbomole through the program PuTTY, which uses Unix line commands. I am trying to automate my workflow as much as possible. Is there a way that I can use the Unix line commands to utomate calling define movimg through each step, making the selections I want. Or, is there another way of automating define?
Thank you,
antti_karttunen:
Hi,
sure, you can feed define any input with the standard approach in Unix:
--- Code: ---define < define.in
--- End code ---
where define.in contains the commands for define.
Define sessions can be "recorded" easily with the tee command, please see the script below for an example.
Best wishes,
Antti
--- Code: ---#!/bin/bash
# defrec: Record define session to file for later usage
OUTNAME=define.in
program_usage(){
cat <<EOF
*****************************************************************
* defrec: Record define session to file for later usage *
*****************************************************************
Usage: defrec
- defrec records all commands given to define into file $OUTNAME
- After finishing define, interupt defrec with Ctrl+C
- The command file can then be executed in another job directory:
define < $OUTNAME
- Useful when you need to construct many similar Turbomole jobs.
EOF
}
# Check parameters
while [[ $# -gt 0 ]]
do
case "$1" in
"-h" | "-help" | "--help" ) program_usage ; exit 1 ;;
* ) program_usage ; exit 1 ;;
esac
done
tee $OUTNAME | define
--- End code ---
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