Open kfir4444 opened 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
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:
How to reproduce download the output example, and run:
In the Downloads directory. The output should be:
While a correct output is:
Additional context Output example