-
Hello.
I am trying to plot a simplified (enthalpy vs pressure) thermodynamic cycle using refrigerant R245fa, for an ORC calculation.
The issue is that when I use CoolProp's PropertyPlot() as a bac…
-
Hi,
Forgive me if this is elementary. I want to compute reaction rates between an open and closed ring in a molecule.
If we take a z-matrix of the input and output
And pass it throug…
-
Would you consider to provide a Chemkin compatible routine to compute the species production rates.
-
# Description
I found that if I try to extend a finished parallel tempering simulation from the netcdf file, this error would be thrown:
```python
Traceback (most recent call last):
File "test_…
-
Tried to run TRAM estimation on cb2rr using real dataset (11*8*2+11 thermodynamic states) with different state decomposition (10,30,50,100,200) on different stride (10,100,1000). Some of them failed d…
-
Hello,
I have a naive question...
I want to be able to pull a PDB File out every few steps or so (for some clustering/checking forces on ligand/etc).
For instance, when using a standard OpenM…
-
Some check and errors are raised with generic `Exception` objects, this can lead to some troubles in the future even if we are safe now.
We should enhance our code base and create and raise specif…
-
Hi MadsKirkFoged,
I've stumbled across some weird results during my mixtures calculations. Upon further examinations it turns out that CO2 part wasn't updating it's status at all. It happens at low…
-
**Abstract**
In the course of working on Cantera/cantera#838, I found a few edge cases where the `SolutionArray` interface might be able to be improved.
**Problem Descriptions**
1. When Cante…
-
### Description
I am trying to get the Gmolar of different compounds e.g., H2, and I am getting vwrong values.
E.g.,
### Steps to Reproduce
I am trying to get the Gibbs free energy for h2 at st…