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ReactionMechanismGenerator / RMG-website

A Django-powered website for Reaction Mechanism Generator (RMG)
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Evaluate NASA Polynomial Tool on RMG Website fails #263

Closed Sayandeep00 closed 4 months ago

Sayandeep00 commented 11 months ago

Tried running this with Chemkin NASA polynomial output from molecule search in RMG for C1CC[CH]CC1. When trying to use the evaluate tool I get the following errors,

ValueError: could not convert string to float: 'est' - Benson-type

IndexError: string index out of range - JetSurf

jonwzheng commented 5 months ago

Hi Sayandeep, my apologies for the late response. I can't recreate this from my end - have you tried using the tool without the commented header? I.e. remove the line that starts with exclamation points. Example:

C6H11                   C   6H  11          G   100.000  5000.000 1058.04      1
 6.31939904E+00 4.60862991E-02-2.01054483E-05 3.90418280E-09-2.80766403E-13    2
 1.75644823E+03-1.28640922E+01 2.42567888E+00 1.91772478E-02 7.70631322E-05    3
-9.45092942E-08 3.17599954E-11 4.91048537E+03 1.71519368E+01                   4