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grimme-lab / enso

energetic sorting of conformer rotamer ensembles
https://xtb-docs.readthedocs.io/en/latest/enso_doc/enso.html
GNU Lesser General Public License v3.0
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Orca Version with 3 digits #1

Closed liljay42 closed 4 years ago

liljay42 commented 4 years ago

Apparently, enso.py does not accept an Orca Version with 3 digits.

Problem: In.ensorc: ORCA version: 4.2.1

gives:

Traceback (most recent call last):
  File "/home/seibert/bin/enso.py", line 6053, in read_program_paths
    if float(line.split()[2]) < 4.1:
ValueError: could not convert string to float: '4.2.1'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/home/seibert/bin/enso.py", line 11126, in <module>
    ) = enso_startup(cwd)
  File "/home/seibert/bin/enso.py", line 7722, in enso_startup
    ) = ensorcsettings.read_program_paths(ensorc)
  File "/home/seibert/bin/enso.py", line 6060, in read_program_paths
    if args.prog == "orca" or args.prog4 == "orca":
NameError: name 'args' is not defined
fabothch commented 4 years ago

Hi, I will look into this! The ORCA-Version information is anyway only necessary, because ORCA changed some keywords for the solvent.

fabothch commented 4 years ago

Fixed in ENSO v1.27 see #2