Josh Allen
Josh Allen
This moves the `pydas` and `pydaspk` modules into a common `pydas` package, as discussed in https://github.com/jwallen/PyDAS/issues/11. As a result of these changes, end users will need to update their import...
The .pxd files should be installed alongside the compiled modules in order to allow users to easily compile and link Cython modules against PyDAS. The .pyx files could also be...
For a given temperature and pressure, larger molecules are less likely to exhibit pressure dependent reaction kinetics than small molecules. Also, pressure dependence for large molecules can be very expensive...
This occurs in some published mechanisms, e.g. USC-II, which have reactions like C6H4O2 + O -> 2CO + C2H2 + CH2CO Clearly this is an overall reaction, not an elementary...
One difference we've found between the RMG-Java and RMG-Py group additivity thermo estimates is that RMG-Java does not appear to apply corrections from the "other" groups, while RMG-Py does. An...
Currently the RMG database is hardcoded such that ROO -> QOOH reactions always have their kinetics estimated in the direction given. This is unusual because many of these reactions are...
When parsing a Chemkin-like reaction equation (e.g. in reading restart files, or appending "(+M)" to pressure-dependent reactions), we assume that the reactants and products do not contain equals signs, so...
In trying to figure out how RMG-Java constructs its crazy average-of rate rules, I came across an unexpected issue: no average-of rate rules are being generated for R_Recombination. Stepping through...