Hey Osmium, this is John from Rescale. Thanks for the code(Quantum Espresso) suggestion. We'll make sure to add it to our software library soon!
I can tell you that it tends to be a little slow compared to some other codes such as VASP, and it does tend to take up a good deal more disk space. It has a few other quirks but it is a great program. Also its wavefunctions can be exported to XML files.
If you are looking anytime soon for people with computational physics/chemistry specific knowledge I may be looking for work soon.
Surely they'd be huge though? In any case, it's always interesting to hear experiences about other codes. I haven't actually used Quantum Espresso myself, but I know it's Free, so had been considering it... How would you quantify "a little slow"?
I can quantify a little slow with a specific research experience. This isn't the case for all uses of Quantum Espresso, etc....
When I run an HSE or PBE0 calculation on 192 atoms it takes just over 2 weeks of computation time using quantum espresso. When my co-worker did it in vasp using the same computing systems it took just a couple of days. I don't really know the reason for this.
From time to time things like this creep up.
One of the quirks you should be aware of an enforce in all runs where this is relevant is you need to set
wf_collect=.true.
if you do not then each subsequent run will require the same number of processors in the same configuration each time the program is run.
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT...
http://openbabel.org/ https://wiki.fysik.dtu.dk/ase/
Both I imagine could be quite useful if integrated tightly into Rescale, and I'm sure the community as a whole would be grateful for any updates/refinements made to those codebases to e.g. support more tools.