Autogen v2.

Goal: Provide tools that make it easy to manage and store QWalk runs.

Getting started.

Copy paths_example.yaml to paths.yaml and edit for your locations.

Run setup.py

Check out the intro folder, which constains a set of jupyter notebooks to help you understand how this package works. Alternative python scripts (which are just python downloads of the notebooks) are also there.

You can also checkout tests/simple_test.py for a more useful template to build scripts from.

Troubleshooting

• autogen can't find an executable.
  • Make sure you've run setup.py.
• The notebooks keep saying 'file not found'?
  • If you have any error when running the notebook, try restarting the kernel. Sometimes the current state of the kernel is the problem.
• A manager isn't updating some attributes or is refusing to update some attributes.
  • Be careful! This sometimes means you've changed the input file but the old output is still around. This can lead to bad data if not dealt with carefully! Check that you didn't change any parameters that affect the accuracy of the calculation. If you want to force the change, you can delete the manager, and it'll go through with what you say. To be safe, you should probably remove all the output generated by that manager as well. rm ${name}* where name=[the manager's name].