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patonlab / GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
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Error in 3 outputs #61

Open gonzaurv opened 2 years ago

gonzaurv commented 2 years ago

Dear, I am doing the goodvibes correction to a diagram of energies, using the comands " -t 368.15 and -c 1". Is working perfectly with my data, but i don't know why, the program doesn't work with 3 outputs. I check the input of this files and is the same that the others, so there is not a problem in my input, but even this the goodvibes don't work. Take into account, that i did the goodvibes calculation for other 40 files and there all work perfectly, but with this 3 outputs there is a particular problem, that i cannot find. Following i send the error that come out with this files:

Requested:

Temperature = 298.15 Kelvin Pressure = 1 atm All energetic values below shown in Hartree unless otherwise specified.Traceback (most recent call last): File "/home/programes/conda/miniconda3/envs/goodvibes/lib/python3.7/runpy.py", line 193, in _run_module_as_main "main", mod_spec) File "/home/programes/conda/miniconda3/envs/goodvibes/lib/python3.7/runpy.py", line 85, in _run_code exec(code, run_globals) File "/home/programes/conda/miniconda3/envs/goodvibes/lib/python3.7/site-packages/goodvibes/main.py", line 18, in sys.exit(GoodVibes.main()) File "/home/programes/conda/miniconda3/envs/goodvibes/lib/python3.7/site-packages/goodvibes/GoodVibes.py", line 2468, in main lot_sm_prog = read_initial(file) File "/home/programes/conda/miniconda3/envs/goodvibes/lib/python3.7/site-packages/goodvibes/GoodVibes.py", line 1583, in read_initial with open(file) as f: data = f.readlines() File "/home/programes/conda/miniconda3/envs/goodvibes/lib/python3.7/codecs.py", line 322, in decode (result, consumed) = self._buffer_decode(data, self.errors, final) UnicodeDecodeError: 'utf-8' codec can't decode byte 0xed in position 4830: invalid continuation byte

It would be really helpfull for my work if someone can help me with this. Thanks you for your attention.

Regards.

Gonzalo Nuñez Tarragona, Spain

luchini18 commented 2 years ago

Hi @gonzaurv, Difficult to say what is going on here looking at this output. Can you tell me what version of GoodVibes you have installed? It should print it at the top of your GoodVibes output. It also might help if I could see the output files, could you upload the three problem output files here or email them to me at guilian.luchini@colostate.edu if you are comfortable? Thanks.