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Currently, the Download spectrum button on the SpectrumWidget downloads a csv file that only contains total cross section.
We need to add cross-sections of individual conformers as well so that they can be plotted externally.
This should be implemented in the _prepare_payload() method of the SpectrumWidget.
Currently, the
Download spectrum
button on the SpectrumWidget downloads a csv file that only contains total cross section.We need to add cross-sections of individual conformers as well so that they can be plotted externally.
This should be implemented in the
_prepare_payload()
method of the SpectrumWidget.aiidalab-ispg/aiidalab_ispg/app/spectrum.py
Line 361 in 2c17cf9
The conformer spectra should be accessible with something like:
y_conf
array should then be added to thewriterows()
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