Hackathon Topics

[mjohnson541]

We haven't had a hackathon in a while and we're starting to build up issues we'd normally resolve there. In particular running regression tests on Github Actions and general switching from travis to github actions. Please add any ideas that occur to you and we can put together a list of hackathon topics (hopefully some for more advanced RMG developers and some for less experienced developers).

[rwest]

Some ideas to get started. Maybe we should have a project then we can reorder them and track them.

1. updating the RMG fork of cclib to use OpenBabel 3, and making new conda builds for both Linux and Mac cclib/cclib@3f73c94
2. fixing other cclib problems like cclib.parser error when using Gaussian for QMTP #1864 Cclib/Gaussian tests not passing #1875
3. switching away from using an RMG fork of cclib and using the official ccilb, potentially contributing our improvements upstream We should switch to the new CCLib #756
4. building new conda binaries of all the RMG-maintained conda packages, for a matrix of python versions and OS. automating this. (eg. Instructions to install RMG 3.0 binary has issues with newer packages #2047)
5. completing the switch over to OpenBabel 3 Switch to OpenBabel 3 #2088
6. github actions for documentation builds Create docs.yml #2073
7. github actions for unit tests Create CI.yml #2072
8. github actions for regression tests https://github.com/ReactionMechanismGenerator/RMG-tests
9. github actions to test all example input files don't crash Should continuously test example input files #2040
10. add catalysis example to regression tests Added a catalytic combustion example RMG-tests#71
11. other improvements to regression tests https://github.com/ReactionMechanismGenerator/RMG-tests/issues
12. 3.1 release Instructions to install RMG 3.0 binary has issues with newer packages #2047
13. make the yaml output in cantera format not as well as rms format (rms plans to switch to cantera format anyway) Output Cantera YAML files directly. #2078
14. Cleaning up the issue tracker and closing some old and irrelevant issues.
15. rmg-tests haven't been running on RMG-database PRs for over a month. Example

[rwest]

Looking at the week of April 12th. Watch out for a whentomeet poll.

[rwest]

https://www.when2meet.com/?11513288-j4ZmH

[rwest]

We should go through the issues tracker and flag some, or put them in a "project"

[rwest]

Here's a project. please add cards . https://github.com/ReactionMechanismGenerator/RMG-Py/projects/7

[rwest]

For people watching this discussion topic for news about the hackathon. It's tomorrow (Thursday) 9am-5pm Eastern time. Message someone if you didn't get the zoom link in your email.