search

marvel-nccr / quantum-mobile

A Virtual Machine for computational materials science
https://quantum-mobile.readthedocs.io
Other
91 stars 32 forks source link

Add GPAW #159

Open chrisjsewell opened 3 years ago

chrisjsewell commented 3 years ago

Dear Chris, all,

I think we need to add one more set of functionalities to the Quantum Mobile, i.e. ASE and GPAW.

These are central to the BIG-MAP project, and the Quanutm Mobile is the local dissemination platform for that as well:

https://wiki.fysik.dtu.dk/gpaw/ https://wiki.fysik.dtu.dk/ase/

Would this be ok? Thanks a lot...

nicola

ltalirz commented 3 years ago

ASE is already present.

GPAW doesn't have an AiiDA plugin yet, while all other simulation codes on the QM do.