Allow ArrheniusBM Fitting up to 2000K for RMG-database Rate Trees #2243
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kspieks
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davidfarinajr
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Thanks @kspieks and thanks for adding the unit tests as well! While we are adding tests for ArrBM here, could you also add a test for get_activation_energy? Looks like you added test for most of the other ArrBM methods 🙏 . I think get_activation_energy is important to test since we use it in RMG to covert ArrBM rules to Arr. Thanks!
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Good point thanks! Just added a test for |
davidfarinajr
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Dec 10, 2021
Many systems of interest can be above 1500K so it is important to fit our rate rules to higher temperatures
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Looks good! I just rebased since it was out-of-date. I'll merge when test pass this go around |
davidfarinajr
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Ah sorry forgot to rebase. Thank you! |
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This small PR adds 2000K to the list of default temperatures used when doing an ArrheniusBM fit. This is relevant because the previous values only went up to 1500K, which forces our rate rules to extrapolate for any system that is operating above 1500K. Thanks to @davidfarinajr for identifying this issue as discussed in RMG-database PR 550.
It also adds a unit test for our ArrheniusBM class