Issue in gaussian_parser.py, line 369

[geoffreyweal]

Dear mishioo

I have had a go at using your program to create a IR and Raman spectra for my Gaussian files. Example log file I was running your program with:

output.log

I ran the following code in python3.10

from tesliper import Tesliper, writer
tslr = Tesliper(input_dir='.')
tslr.extract(extension="log")

I had a problem at line 369 where I got the following error.

File "/Users/geoffreyweal/anaconda3/lib/python3.10/site-packages/tesliper/extraction/gaussian_parser.py", line 369, in optimization
    self.data["optimized_geom"] = self.data["last_read_geom"]

When I traced this back during debugging, it looks like there is no data given in self.data["last_read_geom"]. This seems to be because in gaussian_parser.py, line 321,

@ParserBase.state(trigger=re.compile(r"^\s+Standard orientation"))

It looks like in Gaussian 16 this must have changed to Input orientation. When I change this line to

@ParserBase.state(trigger=re.compile(r"^\s+Input orientation"))

Then your program seems to work for me where self.data["last_read_geom"] gives the same xyz values as the optimised molecule given in my output.log file starting at line 9795.

Thanks

Geoffrey