problem parsing

[joegair]

AaronTools raises an error when reading this file.

gemfi_beta_uTS_22.out.zip

fr = FileReader(path, get_all=True, just_geom=False)

ValueError: could not convert string to float: 'SPECTRUM'

For what it is worth, this closely related job is read without problems.
gemfi_beta_uTS_21.out.zip

Given that the ValueError looks related to the frequencies, it is notable that gemfi_beta_uTS_22.out has two imaginary frequencies.

[ajs99778]

This is indeed related to the frequencies. The file with the error prints data for a hybrid hessian, including frequencies and spectra data but not normal mode displacements. Our parser cannot handle this. I'll try to find a workaround.

[ajs99778]

fixed