Simple lightweight CLI for experimenting with alchemiscale?

[jchodera]

In broad terms, what are you trying to do?

For automating some very simple ways of using alchemiscale, it might be useful to have a very simple lightweight CLI that uses the Python API to do some very simple things.

Briefly detail what you have already tried This can be done via the Python API, but for many simple and common tasks, we would end up with a proliferation and divergence of Python scripts for the simplest most common functionality like this.

Describe the new feature(s) that would help you to achieve this

For example:

Submit an alchemical network:

$ alchemiscli submit --network network.bson
<network-scope-key>

List all networks that are running:

$ alchemiscli list
<network-scope-key> <short-name> <status info ...>

Query the status of a network

$ alchemiscli status --network <network-scope-key>
<status info ...>

Stop a network

$ alchemiscli kill --network <network-scope-key>
Halted all <network-scope-key> tasks

[dotsdl]

Thanks @jchodera! I think the rough ideas here are sound, and we'll use this issue as the basis for building out a user-facing CLI for working with submitted networks at a high level.

This will honestly make more sense once we have Strategy support in place, since "stopping" a network would mean (1) dropping its associated strategy and (2) canceling all tasks on its taskqueue/hub. No further action would be taken on the network under those conditions. In the absence of Strategys, we'd just need to do (2).