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,
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.
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
I had a problem at line 369 where I got the following error.
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,
It looks like in Gaussian 16 this must have changed to Input orientation. When I change this line to
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