Skip to content

parse_frequencies doesn't parse imaginary frequencies correctly. #739

@kfir4444

Description

@kfir4444

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

Metadata

Metadata

Assignees

No one assigned

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions