Multiwfn forum / Issue with saving graph to image file using a batch script

Re: Issue with saving graph to image file using a batch script

dummy@example.com (b322qr) — Wed, 01 May 2024 12:01:30 +0000

Ah, I see, I was using the noGUI version of Multiwfn. Thank you very much.

Re: Issue with saving graph to image file using a batch script

dummy@example.com (sobereva) — Wed, 01 May 2024 01:53:01 +0000

Did you install noGUI version of Multiwfn? In this case, image cannot be saved. Otherwise, image should have been generated, and perhaps you didn't search it in correct folder. Please ensure that you can use the commands to properly generate the image file in the interactive mode before using the script.

Issue with saving graph to image file using a batch script

dummy@example.com (b322qr) — Tue, 30 Apr 2024 13:07:07 +0000

I am trying to automate the process of generating an image file for DOS plots by using batch scripting. Below are the two files I am using, DOS.sh and DOS.txt. When I run the script, the DOS_line.txt and DOS_curve.txt files are generated as expected, but the image file containing the graph is not. How should I modify the script to output the image file in the current working directory?

DOS.sh
////////////////////////////////////////////////
#!/bin/bash
for inf in *.fchk
do
Multiwfn ${inf} /dev/null
mv -f DOS_line.txt ${inf//fchk}_line.txt
mv -f DOS_curve.txt ${inf//fchk}_curve.txt
done
////////////////////////////////////////////////

DOS.txt
////////////////////////////////////////////////
10
8
0
3
2
0
-10
////////////////////////////////////////////////