I/O Features

[Mark Fuller]

Hi all,

I wanted to ask about some I/O options for TAMkin that don't appear to be implented - i.e. if they are implemented and I don't know about or whether I could assist in developing them.

1) Input single point energy calculation results by specifying a Molpro or Orca output file location when creating a molecule object

2) Writing thermodynamic output as NASA polynominals (7 and 9 coefficient) for use in CHEMKIN / Cantera

3) Finding TST output to modified Arrhenius expressions, not just two parameter Arrhenius

I already wrote my own functions for 1 (Orca outputs and I could easily add Molpro) and 3 as these are very simple, but I think it would be conveneient to integrate them into TAMkin directly

Thanks all - TAMkin has proven to be a really nice tool

Dr. Mark E. Fuller, Ph.D.
Physico-Chemical Fundamentals of Combustion
RWTH Aachen University
www.pcfc.rwth-aachen.de

[Toon Verstraelen]

Dear Mark,

Sorry for the late reply. I receive more emails than I can answer quickly. I'll reply point by point below...

On Mon, Apr 13, 2020 at 5:38 PM Mark Fuller <mark.e...@gmail.com> wrote:

Hi all,

I wanted to ask about some I/O options for TAMkin that don't appear to be implented - i.e. if they are implemented and I don't know about or whether I could assist in developing them.

1) Input single point energy calculation results by specifying a Molpro or Orca output file location when creating a molecule object

That would still be useful to add I would believe. If you can make a pull request with a unit test. I'd be happy to review it.

 

2) Writing thermodynamic output as NASA polynominals (7 and 9 coefficient) for use in CHEMKIN / Cantera

We have not implemented this yet. Sounds interesting.

 

3) Finding TST output to modified Arrhenius expressions, not just two parameter Arrhenius

You should be able to modify or extend the code generating the Arrhenius plot and fit. This fit is based on rate constants at a user-specified series of temperatures. This data is stored in accessible attributes in the ReactionAnalysis class. See https://github.com/molmod/tamkin/blob/master/tamkin/pftools.py#L185

Best regards,

Toon