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This PR is abandoned but up-to-date and simple enough that it could be merged. I am going to change the base branch to main, update it, and see what happens. |
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@alongd the tests failed above are from (1) attempts to use parts of the API which have since been removed and (2) errors in values related to the hindered rotors, which are presumably actually not failures since the new values should be more accurate. If you have time, I think this would be great to get merged! |
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This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days. |
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Motivation or Problem
So far Arkane treated species as either linear or non-linear ("asymmetric top"). Although RMG's statmech had functionality to treat "spherical top" rotors, it wasn't used when parsing ESS output files (it is used only if a user explicitly specifies it in the input file).
Description of Changes
First a "spherical top" rotor was added. Here we also make Arkane identify the correct rotor using the parsed or computed rotational constants.
Nomenclature:
NonlinearRotor, we might want to consider renaming it toAsymmetricRotor(not renamed in this PR).