Hi,
I'm trying to run a sensitivity analysis (SA) in RMG for 9 different conditions (range of T and P). I've noticed that when reaching 1 bar specifically (independently of the temperature value) I get an error. Meaning, that the SA rus well for pressures under 1 bar. Once it reaches 1 bar, it fails.
I get the following traceback:
File "rmgpy/solver/base.pyx", line 572, in rmgpy.solver.base.ReactionSystem.simulate
File "rmgpy/solver/base.pyx", line 782, in rmgpy.solver.base.ReactionSystem.simulate
ValueError: invalid_objects could not be filled during resurrection process
Expected Behavior
SA should not crash when reaching the condition of (T, P=1 bar)
How To Reproduce
RMG and RMG-db are up to date. I use self-imported libraries from the RMG-db branch furan_derivatives.
Installation Information
OS (include version if known): (Linux)
Installation method: (e.g. installation from source, with anaconda)
Bug Description
Hi, I'm trying to run a sensitivity analysis (SA) in RMG for 9 different conditions (range of T and P). I've noticed that when reaching 1 bar specifically (independently of the temperature value) I get an error. Meaning, that the SA rus well for pressures under 1 bar. Once it reaches 1 bar, it fails. I get the following traceback:
Also another error:
Expected Behavior
SA should not crash when reaching the condition of (T, P=1 bar)
How To Reproduce
RMG and RMG-db are up to date. I use self-imported libraries from the RMG-db branch
furan_derivatives
.Installation Information
OS (include version if known): (Linux) Installation method: (e.g. installation from source, with anaconda)
Appreciate your help in solving this bug!
input.txt chem_annotated.txt species_dictionary.txt tran.txt