Track arbitrary species info#32
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Co-Authored-By: Claude <noreply@anthropic.com>
Co-Authored-By: Claude <noreply@anthropic.com>
Co-Authored-By: Claude <noreply@anthropic.com>
Co-Authored-By: Claude <noreply@anthropic.com>
Co-Authored-By: Claude <noreply@anthropic.com>
Co-Authored-By: Claude <noreply@anthropic.com>
Co-Authored-By: Claude <noreply@anthropic.com>
prt data isn't actually sorted by species first, so it shouldn't be required in tests
it's already guaranteed nonempty
JamesMcClung
added
enhancement
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Species are automatically (and efficiently) discovered from prt data and assigned sensible shorthand keys, e.g.
e,i, with extra charge and/or mass disambiguation as needed (e.g.i++vs.i+,i25vs.i100). These keys are used bySpeciesFilter.