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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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Major updates #3

Closed bobbypaton closed 7 years ago

bobbypaton commented 7 years ago

Mono-atomic systems now work again. Added -h option to show all possible options, default values and units Several parts are now more Pythonic Examples are unchanged