TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: ym21d@fsu.edu on May 19, 2023, 08:25:22 PM

Title: Automatimg Define
Post by: ym21d@fsu.edu on May 19, 2023, 08:25:22 PM

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,

Title: Re: Automatimg Define
Post by: antti_karttunen on May 20, 2023, 11:27:39 AM

Hi,

sure, you can feed define any input with the standard approach in Unix:

Code: [Select]

define < define.in
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: [Select]

#!/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