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AndresOrtegaGuerrero avatar AndresOrtegaGuerrero commented on July 17, 2024

i think with #19 you are hidden the option of frequency and temperature

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mikibonacci avatar mikibonacci commented on July 17, 2024

In principle only for IR, as in the aiida-vibroscopy functions used (run_single_crystal_ir_intensities and run_powder_ir_intensities) we cannot define T and laser frequency. Maybe I am missing something

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AndresOrtegaGuerrero avatar AndresOrtegaGuerrero commented on July 17, 2024

ahh ok, then we can close it, since we are already doing this. https://aiida-vibroscopy.readthedocs.io/en/latest/howto/postprocess.html#how-to-get-powder-spectra

The only thing might be pending is to consider only pol_incoming=incoming for IR and ignore outcoming , for the crystal spectrum in IR , after that then we can close this one

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mikibonacci avatar mikibonacci commented on July 17, 2024

right... I will do it

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