Goodvibes failed for simple "scrf" input in G16.

[dsvatunek]

Hey,

I used just the scrf keyword (this defaults to PCM and water) without any additional options. GoodVibes seems to look for those additional option and fails with the following error:

  File "/home/dsvatune/.local/bin/goodvibes", line 33, in <module>
    sys.exit(load_entry_point('goodvibes==3.2', 'console_scripts', 'goodvibes')())
  File "/home/dsvatune/.local/lib/python3.8/site-packages/goodvibes/GoodVibes.py", line 809, in main
    lot_sm_prog = read_initial(file)
  File "/home/dsvatune/.local/lib/python3.8/site-packages/goodvibes/io.py", line 700, in read_initial
    if keyword_line[start_scrf] == "(":
IndexError: string index out of range

It's not too bad if you know that this will happen and use the full input but since just scrf is valid Gaussian input I would consider it a bug.

Dennis

[bobbypaton]

Thanks - a default I didn't know about!

We need to revamp all of the parsing