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In the GUI (Version 10.0), I choose Propyne as the fluid, and then do Specified State Points, T=298.15 K and P = 1 MPa.
This should be a state easily in the liquid phase (the saturation pressure is s…
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I'm just collecting some ideas to consider after the 1.0 release.
## Overall optimization
- [ ] Optimize code based on profiling
- [ ] Non-cubic/rectangular boxes (truncated octahedron, dodecahe…
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@pgrinaway could you provide or point to the pseudocode for your Celery application, either here or on /perses (wherever you're more comfortable posting)
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**System information**
- Cantera version: 2.4
- OS: all (C++ source code)
**Expected behavior**
The standard state definition for an ideal gas, typically, is pressure-independent. All pressur…
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**In broad terms, what are you trying to do?**
The [COVID Moonshot](https://postera.ai/covid) and its successor, [ASAP](https://www.choderalab.org/news/2021/10/26/asap-avidd-proposal), are pursuing…
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There's a couple of routes to doing reweighting for properties at unsampled parameters.
However, in all of them, in order to do the last step of computing expectations / free energies at a new stat…
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reported by: @fguzmanful
The sources and sinks due to collisional ionization and three body recombination in the He iso-sequence are wrongly delivered to all excited states through a partition funct…
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For example, LLNL iso-octane mechanism
Including single call of wdot, auto-ignition, Jac evaluation
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See the testing code, and try to evaluate different initial mole fraction on N2, you will find various digree of mismatch on the results from cantera and reactorch. This phenomenon happends for reduc…
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The diagram does not match the amount of states and state probabilities.
Email: snguyen49@student.gsu.edu