TODO

Frontend

  • Create a UI for working with configuration files.
  • Create a backend abstract factory
  • Add general backend tests
  • Add “interactive” mode to CLI (i.e. it doesn’t auto return)
  • Make the ASE install automatic (currently it asks the user to manually install the latest development version from https://wiki.fysik.dtu.dk/ase/download.html#latest-development-release)
  • copy/move files from one database to another, including a new database
  • Ability to add keys with commas
  • Add the –unique option to the command line for the summary table

API

  • Convert CLI into a Python class that can be interacted with using Python. CLI subcommands become methods.
  • Relicense as LGPL?

asedb-based backend

  • ‘k!=v’ looks for configurations containing a key “k” which is different from “v”, instead of looking for all configurations for which !(k=v) evaluates to True (so configurations not containing “k” are not returned) - note this is an intended behaviour on the ASEdb end, not a bug.

mongodb-based backend

  • Update it so it conforms to the Backend class