[ase-users] ASE calculator interface proposal

[Jens Jørgen Mortensen]

Hi!

I wrote a proposal for how I think a good ASE calculator should behave.  
Please take a look:

https://wiki.fysik.dtu.dk/ase/development/proposals/calculators.html

All ASE calculators should behave similarly if there is no good reason 
for them not to. This should make it simpler for both users and 
developers. The goal is to have ASE calculators that share more code and 
are more uniform to use and test.  Also it should be a lot simpler for 
someone to write a new interface for his or her favourite DFT-code.

The proposal is at an early stage - it currently contains a lot of open 
questions (there are 14 questions).  I'd like to hear your comments and 
your answers to the questions.  If you feel a responsibility for one or 
more of ASE's calculators then try to think about how the proposal will 
fit to "your" calculator.

Jens Jørgen