Add an example script

[dacarlin]

Adding an example script and associated directory for use in a tutorial for UC Davis folks

[dacarlin]

@sjbertolani Here is an example pull request for the tutorial. Not sure if we should merge in now or do it live in front of an audience :)

[lyskov]

@dacarlin will it be possible to add some sort of test script for it? you know, something that could be run to make sure that all call is still compatible with newest PyRosetta versions...

[dacarlin]

@lyskov I would love to do this. Can you point me in the right direction? Are you thinking something like pose_from_file in dir(pyrosetta)?

[lyskov]

We have not yet figured out how exactly we going to test this repository yet. (I am working on urgent proposal now but i am planning to work on this in a few weeks time.) However i can give you a general idea of what needs to be done at minimum:

• probably the best approach would be to refactor your script a bit and put all logic inside point_mutation(pose, mutation) function which will return output pose (?). And add section to your source file with if __name__ == "__main__": so your script could be used both as stand-alone-script file and as library for other scripts. If such change is ok with you then later we can just add unit test that will call your function and compare result with expected results. (I will try to setup unit tests for this repository soon and will let you know when it is ready)

If above refactoring is for some reasons is not something you think is good to do then only other option i can offer is to create an integration script from this. But i personally think thats less desirable/flexible approach.

[lyskov]

@dacarlin please see #3 and RosettaCommons/main#2508 for example of how to add tests