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skelton-group / Phonopy-Spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
MIT License
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I have a question about the command line #13

Closed smismyname closed 1 year ago

smismyname commented 1 year ago

when i use the command line "phonopy-ir --ir-reps --linewidth-hdf5="kappa-m484848-g0.hdf5" --linewidth-temperature=300",it tell me"phonopy-ir: error: unrecognized arguments: --ir-reps",what is the problem？

studyvasp commented 1 year ago

maybe you can try phonopy-ir --irreps irreps.yaml --linewidth-hdf5="kappa-m484848-g0.hdf5" --linewidth-temperature=300

JMSkelton commented 1 year ago

Thanks @studyvasp.

@smismyname we recently made a significant update to the code and we have not yet updated the examples to reflect the changes.

In the new version of the code the --irreps flag has been removed - if an irreps.yaml file is present, it is read and used by default.

If you need to specify a different file file path, you can use the --irreps-yaml option to do so.

(As usual, check phonopy-ir -h or phonopy-raman -h for a list of command-line parameters.)

I will close this issue now, but please reopen it if this does not fix your problem. The documentation should be updated soon.