error reading --spc argument

[hboesger]

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]

what version of Goodvibes are you running? thanks

[hboesger]

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

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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]

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?