I’ve worked on a package that automates a lot of tedious work one has to do when working with Density Functional Theory packages/simulations. It’s pretty fully featured, although ofcourse a lot extra could be added. At this point, it was developed as I was using it, so additions should and can be easily made, since the framework is all in place.
- Focused heavily on Quantum-espresso and WANNIER90 support
- Tools to automatically set flags and other cards in different calculation input files
- Job generation starting from
.ciffiles ( cif->qe provided by
- A lot of tools to read outputs and input files
- Some post processing tools, like plotting band structures and
Abinitsupport, but seen as I don’t often use it, must be improved
- Integration with
Junofor nice display of
Up until now it has been only me that used it actively, and there is no unified documentation and no real examples. Bearing this in mind, are there people interested in such a package? If so, I could put some more effort into getting documentation and examples going.