mosdef-hub / forcefield_template Goto Github PK

• User creates new forcefield repo from this template
• User enables travis for their repo
• User tags release
  • If tests succeed, file a PR agains the foyer repo that adds a link to "force fields using foyer"

A more detailed, step-by-step process. E.g., include things like:

• how to rename the repo in github
• basic github directions after you fork it (e.g., clone it, etc.)
• directions on how to duplicate, rather than fork, if you need it to be a private repo

To help ensure that people are providing all the information required with a forcefield (e.g., Original source, who created it, etc.) it might be worth it to create what is basically just an XML version of the Readme, so we can more easily validate content. It would also be useful for creating a database of forcefields.

I imagine we could write a quick parsing tool that automatically generates the readme file (AND provides warnings if required information is not defined) so you only have to write this stuff once.

Things that seem like they should be required:

• Title
• Force field type (e.g., OPLS, TraPPE)
• Source(s)
• Who created the forcefield file
• Test suite molecules
• Notes

When running locally, the script could query our upstream repo to see if anything has updated. If yes, tell user exactly how to update and/or provide script to do updating for them.