Octopus Cheeseburger

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The idea of this "project" is that Octopus is to convert Octopus from a niche code (like "pulpo a la gallega") to a general code that can be used by chemist, physicist and material scientist (like a cheeseburger). For this, there are things in the code that we need to implement or fix.

Advantages we have

Features of Octopus that gives an advantage over other codes.

Good documentation
Reliable code
Good interface

Embarrassing things

These are features that almost any other code has and we don't.

Our own domain name
We must have a url without '/' after the domain. http://octopus.tddft.org would be enough.
Geometry optimization
In Octopus geometry optimization works poorly, it does not always converge or gives wrong results. We need a reliable geometry optimizer, the Fire algorithm improves things a lot, but it is not enough.
Optimization of volume for periodic systems

Other required features

Things that only some codes have, but that will make life easier for users.

General set of pseudopotentials with converged parameters
Support for partially periodic systems
There are several bugs and the ion-ion energy is not correct.


This would be nice to have, but involve some mayor developments and it is not clear they are possible.

Fast hybrid functionals