reactions
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Jan 16, 2021 - Swift
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It would be useful to keep track of how many retries a simulation did in the amr_diag.out file, which already records the coarse timestep info
It would be a bit of fun to see if stk can handle building things like this: https://chemrxiv.org/articles/preprint/Isogonal_Weavings_on_the_Sphere_Knots_Links_Polycatenanes/12616268
Move non __init__ functions from bot.py to utils.
This also means updating the function references inside all cogs.
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In beam experiments often the delay between species creation and diffusion to the detector is modeled as a constant TP domain with a first order loss outlet. The first order loss outlet molar flow rate is some constant loss rate k times the moles in the constant TP reactor. Some of our users have requested this feature.
Is your feature request related to a problem? Please describe.
When running many species / reaction in ARC, it is often helpful to trace the history of a single species or TS. The current log file is too large to do that conveniently.
Describe the solution you'd like
Create a log file in the output folder of each species / TS with the relevant data.
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Bug Description
There is a wrong input at Example Input Files at RMG User's Guide (https://react