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Software Coordination

Welcome to the Software Coordination wiki!

This Wiki is intended to serve as a dynamic tool to coordinate development and maintenance of open-source projects united under a vision for high automation in chemical kinetics modeling.

Currently (initially) we have three primary tasks:

1. Decide which repositories or repository clusters should be included in the cross-group development efforts
2. Assign Liaisons from each interested group
3. Define the role of Liaisons and the strategy moving forward

Repos (and repo clusters):

Topic	Repository(ies)	Green Group Liaison	West Group Liaison	Dana Group Liaison
Model generation	RMG			Alon GD
Conformer generation	RDMC, ACS, ARC, AutoTST	Xiaorui Dong, Oscar Wu	Sevy Harris	Alon GD
Auto ab-initio calcs	ARC, AutoTST	Kevin Spiekermann	Sevy Harris	Kfir Kaplan
High level routines	T3	Kevin Spiekermann		Alon GD
Automatic Mechanism Analysis	RMS	Matt Johnson, Hao-Wei Pang
Statmech	Arkane		Sevy Harris	Alon GD

Suggested guidelines:

• All community members are welcome to contribute code and ideas to all the above repositories
• Liaisons should be involved in discussions of major development efforts (architecture and major new features)
• Liaisons should be in continual informal communication, and formally meet once every 6 months to discuss the well-being of the repos under the relevant topic, including major modification suggestions and development strategy
• All Liaisons and PIs should meet at least once a year (mid March?) to discuss new repositories and suggestions, and sketch high-level strategy. Additional community members are invited to participate.
• We strive to work openly to make sure we're working on the right thing, doing it correctly, and it hasn't been done before.