Ceptr: Extend PLOG feature and PMF generator bugfix #590
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terencelehmann
changed the title
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While waiting on the mechanism to be published, you can follow these steps to get all the tests to pass |
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FYI - mechanism can be found here. |
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Am I missing something or does this mechanism not actually include three-body PLOGs? When I run the ceptr conversion, it doesn't look like the Either way it's good capability to have and a good mechanism to include with the code. |
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Small pull request for an extension of the PLOG feature of ceptr to "three-body-pressure-dependent-Arrhenius" reactions.
Additionally, this PR fixes a bug in the PMF generator for PLOG mechanisms. Since the mechanism file name is taken from the list_mech file, the --plog option needs to be removed to find the file.