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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 reading --spc argument #70

Open hboesger opened 1 year ago

hboesger commented 1 year ago

I am trying to use goodVibes for gaussian optimization outputs with single point energy corrections, but am experiencing bug when specifying the --spc argument. For example, if I am using the optimization file "x.log", the spc "x_spc.log", and the argument "--spc spc"; I will get the error message: "Error! SPC calculation file 'x_spc_spc' not found! Make sure files are named with the convention: 'filename_spc'."

Any help with fixing this bug would be appreciated. Thanks!

bobbypaton commented 12 months ago

what version of Goodvibes are you running? thanks

hboesger commented 12 months ago

I'm using version 3.0.1.

I get a different error message on any optimization file (not just single point energy adjustments) when I use version 3.2: "ValueError: could not convert string to float: 'A'"

Best, Hannah

From: Robert Paton @.> Sent: Wednesday, December 6, 2023 3:55 PM To: patonlab/GoodVibes @.> Cc: Boesger, Hannah @.>; Author @.> Subject: Re: [patonlab/GoodVibes] error reading --spc argument (Issue #70)

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what version of Goodvibes are you running? thanks

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SimoneGallarati commented 9 months ago

I just had the same problem (reading the --spc SPC argument) with a recently installed version of Goodvibes (the latest one). I do not have this problem ("Error! SPC calculation file 'x_spc_spc' not found!") with v3.0.1 that I had installed on another machine quite some time ago. Are there any updates on this?