Additions to the Package about mbuild_ona HOT 2 OPEN

Thanks Ray!
-CI: I have a little understanding of what CI is as a concept and have no idea how I can make it work. I will start looking into it.
-Workflow: PR created!
-Snapshot of README: could you elaborate? What should be the snapshot?

from mbuild_ona.

-CI: I have a little understanding of what CI is as a concept and have no idea how I can make it

There are many articles that describe continuous integration better than I will, but the gist of it is to automatically test a build of your software on a periodic basis to ensure your code is working as intended. These services like TravisCI and AzurePipelines will create builds of your software package based on your instructions and run all of the unit tests. For all of our MoSDeF projects, our builds get triggered whenever 1) someone submits a PR and 2) on a nightly basis. The purpose of 1 is to ensure that the new code getting merged into master doesn't break the package and the purpose of 2 is to constantly check that our software is working as intended. CI takes a little bit of time to setup but is well worth it in the long run.

Our CI has gotten somewhat complex for mBuild and foyer. If you want a simpler example, I would take a look at devtools and .travis.yml in the mbuild-cookiecutter: https://github.com/rmatsum836/mbuild-cookiecutter. In fact I would highly recommend using this cookie cutter for your future mbuild recipes since it automatically sets up a lot of the packaging for you, including unit testing and CI.

Snapshot of README: could you elaborate? What should be the snapshot?

For this I just mean a snapshot of your ONA model in VMD or OVITO.

from mbuild_ona.