2025-03-13 JAC/LW/JW check-in

The TM complexes won’t run through QCSubmit because neither toolkit is reliable. We can easily bypass validation, and I think we can alter the GitHub Actions LifeCycle to avoid QCSubmit easily.
If we import QCFractal datasets as sqlite files instead of QCSubmit, it should be straightforward to make this change. This seems to be the favored option

See notes

We will put scaffold.py in the QDS PR directory for the first PR, and expect it to be integrated into QCF later.

We will update the QDS CI to look for “scaffold.json” for error cycling now, and adapt the submission lifecycle later.

Made a draft of the TM PR

• Version is None? Since we don’t have high confidence in the CMILES strings I don’t think we can say that it follows any of our standards strictly. I could call it v~4.0, but I elected for vNone.

  • JW + LW – Per this part of the dataset standards, let’s call the initial dataset 0.0

• LW: also want to check on 136 conformers for 137 molecules; typo or one molecule has no geometry?

  • JC: Yes that’s a typo thanks

Chris' HDF5 is available, I’ll put functions to go from/to HDF5 into qcportal scaffold.py.

There are 200K “primary” TM Complexes

SBIR Update:

• I spoke with my colleague at a small company that scales up promising research to industry scale processes.

  • They haven’t worked with simulation folks, so it would take some convincing

  • The focus on CO2 capture or hydrogen production, mostly reaction reliant processes

• He is now at Eastman chemical and offered to ask around about interest. I need to draft an email to him but wanted to discuss, didn’t want to step on the toes of other polymer initiatives. I’ve worked with Eastman modeling folks in grad-school.

JW: We will get back to you.

Conferences:

• While paying for travel to go to OMSF for onsite, why not take learning opportunity and attend alchemistry?

  • Probably too much if also going to conference

• Conferences:

  • ACS Fall: Washington DC in Aug. Abstract Due March 31!
    Can stay with friends to reduce cost

  • TechConnect World Conference: Mostly companies and gov work, basically no academic. Hard nut to crack with minimal simulation knowledge but there is a small session. Should be mostly applied.
    JUNE 9-11, 2025 | AUSTIN, TEXAS, Abstract Due April 4th
    Sametime/Sameplace as SBIR/STTR SPRING INNOVATION CONFERENCE

  • GRC: Chemistry and Physics of Liquids
    Small experimental and simulation academics, they love to work together and focus on spectroscopic methods for understanding liquid structure and physics.
    Holderness NH, August 3 - 8, Application Due July 6th

JC will followup with how much she has spent, and estimated cost for each of these.