Problem with single-point corrections with same extension as opt files

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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Problem with single-point corrections with same extension as opt files #31

Closed jvalegre closed 4 years ago

jvalegre commented 4 years ago

Just a reminder - just installed the newest version of GV from scratch from pip, but I still get a problem with --spc. If FILE and FILE_SPC are both ".log" (i.e. FILE.log and FILE_QZ.log). I get this error: "Error! SPC calculation file 'Int_I_ar02_am01_PP01_qz_qz' not found! Make sure files are named with the convention: 'filename_spc'."

luchini18 commented 4 years ago

Hello! This issue has been resolved in the newest version of GoodVibes. If you uninstall the program using conda with conda uninstall goodvibes then download the newest version from the GitHub page and install with python setup.py install from the newly downloaded folder, it should update your code to the most recent version.

Xiangyang2017 commented 4 years ago

Yes, It workes well on my mac. However, I still have this problem when I am running goodvibes in Linux system.

goodvibes -q --spc SP *.out

Error! SPC calculation file 'INT4_RE0_A_SP_SP' not found! Make sure files are named with the convention: 'filename_spc'. For help, use option '-h'