FF till May 25 #6
Conversation
There was a problem hiding this comment.
For future reference, and figuring out the most efficient way to do these updates, how did you go about making this PR?
I skimmed it as best as I could. I noticed some functions that import coolprop being uncommented in data and some cantera imports being added in kinetics. How much testing has been done with this?
molecule/data/solvation.py
Outdated
| # """ | ||
| # Returns the critical temperature of solvent from CoolProp | ||
| # """ | ||
| # if self.name_in_coolprop is not None: |
There was a problem hiding this comment.
It looks like these are getting uncommented. I think these are commented to avoid requiring coolprop.
There was a problem hiding this comment.
A number of cases in this file.
molecule/kinetics/arrhenius.pyx
Outdated
| BlowersMaselRate(A, b, Ea, W) where A is in units of m^3/kmol/s, | ||
| b is dimensionless, and Ea and W are in J/kmol | ||
| """ | ||
| import cantera as ct |
There was a problem hiding this comment.
This and the many other cantera imports in this commit will cause an error.
|
Hi, thanks for the quick response. I started with this conversation: |
- Explicitly use libc.math.pow() to avoid complex number type issues. - Resolves incompatibility introduced with Cython ≥ 3.0 and Python 3.12.
Fast-forward this repo to match the relevant development done in RMG in the last year.
New commits were made (I tried to keep the original commit messages and committer identity, but it was too complex for me to transfer those into another repo)