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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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Problem with single-point corrections with same extension as opt files in linux #32

Closed Xiangyang2017 closed 4 years ago

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.

python -m 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'

If I use the following command, It could work. But it uses the old version goodvibes 2.

python3 -m goodvibes -q grimme --spc SP *.out

Originally posted by @Xiangyang2017 in https://github.com/bobbypaton/GoodVibes/issues/31#issuecomment-547127065