Open JacksonBurns opened 8 months ago
This is a great initiative and I'm on board with this. A couple of initial thoughts:
.yml
input format and overlaps strongly / utilizes RMG & Arkane in its codebase. It might be worth chatting with people who've worked on ARC (@alongd) because some of the work might already be "done" in ARC..py
and .yml
for now, with a DepreciationWarning if .py
is used, and slowly transition to .yml
in a future release. I agree a conversion script might be a lot of work, and input files tend not to be super complex, so I would also lean towards not providing it, as long as we provide some examples of "before" and "after" input files.This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.
This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.
Should probably reformat this as a RIP
Motivation or Problem
Right now to run RMG, users write a functional Python script which is then actually executed (using
exec
) by RMG to load the requested reactors, species etc. into memory. The problems with this are:exec
is a security riskexec
is difficult to debugexec
requires passing the global and local namespace to the executed file, which is slowDesired Solution
I mentioned in #2633 that the Green group has been planning to switch the input file format to YAML, and with the opening of #2633 it seems like a good time to announce this formally.
In line with
cantera
,RMS
, and so many other modern tools, users will specify their simulation setup in ayaml
format like:which will then be loaded by RMG.
Potential Alternatives
The easy thing to do would be to just not do this, but for the outlined reasons this is a bad idea.
etc.
.py
files to the new.yaml
format? I suspect this would be more difficult than it seems, and it is not a significant burden to ask people to rewrite their input files in the new simpler format (IMO, welcome thoughts here).