ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
43 stars 21 forks source link

parse_frequencies doesn't parse imaginary frequencies correctly. #739

Open kfir4444 opened 5 months ago

kfir4444 commented 5 months ago

Describe the bug When parsing frequencies from Molpro's output, if the output has imaginary frequencies (as in the example output), then the function returns them as non-negative. example:

>>> from arc.parser import parse_frequencies
>>> parse_frequencies("output.txt", software="Molpro")
array([2127.  ,  456.65,  691.4 , 1237.97, 1582.75, 2494.32])

How to reproduce download the output example, and run:

>>> from arc.parser import parse_frequencies
>>> parse_frequencies("output.txt", software="Molpro")

In the Downloads directory. The output should be:

array([2127.  ,  456.65,  691.4 , 1237.97, 1582.75, 2494.32])

While a correct output is:

array([-2127.  ,  456.65,  691.4 , 1237.97, 1582.75, 2494.32])

Additional context Output example