Rename get -> calculate?

[andrew_peterson]

Some of our functions like get_energy here aren't "intelligent" functions like in calc.get_potential_energy that decide whether a calculation is required. Rather, they are dumb functions that re-calculate whenever get_... is called. Would it be more clear to call these calculate_energy and such?

[andrew_peterson]

Fixed in 2c9d3f2.

[Alireza Khorshidi]

More instances changed in the commit 48e530e. However I am not sure if we need to change here and here also? @andrewpeterson @zachary_ulissi

[Muammar El Khatib]

How this will affect the use of Amp?

[Muammar El Khatib]

I think that from the users' perspective, it would be good to keep the old get_energy() as a dummy method printing that this will be changed and call calculate_energy() in order to avoid breaking old scripts. I suppose tests/*.py have to be updated accordingly.

[andrew_peterson]

@akhorshi Thanks for catching all those extras. I think we can leave the ones in tflow as-is for now.

@muammar These are largely internal calls, that a user might access if they are doing something more advanced. The high-level commands (calc.get_potential_energy and calc.get_forces) are unchanged. Those ones are smarter and only trigger a calculation if one is necessary. It is only the calc.model.get_energy commands, which are called by calc.get_potential_energy and such, that are changing. So we're unlikely to break (m)any scripts.

[Muammar El Khatib]

@andrewpeterson thanks for the clarification.