Minor Bugs

[njh80]

Hi,

This week I downloaded a copy of this software, it's fantastic thanks for open-sourcing - also for inbuilding NWChem support. I was running the current version of GoodVibes with NWChem 7.2.3 (from HomeBrew) and installed GoodVibes locally with Python 3.11.8. There were a couple of issues with the file reading for the current NWChem version - please check I've not made a mistake.

In goodvibes/thermo.py it reads in multiplicity from 'mult ' in line 617. At least in version 7.2.3, the multiplicity output is written to "Spin multiplicity:" so the space breaks the implementation - and line 619 becomes int(line.split()[2]).

Also in line 411 of the same file, self.roconst = [] is provided. The earlier definition (line 401) of roconst ... = ... [0.0, 0.0, 0.0] needs to be extended to here so self.roconst = [0.0, 0.0, 0.0] as line 643 requires the full list of roconsts to populate as required unlike the Gaussian file read.

Best wishes,

Nathan