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
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