Emanuele Bosoni
Emanuele Bosoni
Consensus have been reach that the "converged" set of kpoints should be independent on the method and code. Agreement on the kpoints used have been reach just before the submission...
The `magnetization_per_site` argument of `get_builder` has been created in order to pass the initial magnetization for a magnetic calculation. It is a list containing info for each site of the...
This issue is meant to discuss the various aspects of the DOS implementation in the project. The first import decision to take is how to support the DOS calculations. Two...
The common interface built in this project is based on the signature of `get_builder` that is common for every plugin implementation. For the relaxation task, among the arguments of `get_builder`,...
The EoS workchain calls internally the `get_builder` of the inputs generator. Therefore it needs to know its signature. If we change the signature of `get_builder`, the Eos workchain must be...
This was an open question we raised already in February in Cineca, but didn't address so far. In the original idea the `calc_engines` dict was in charge to receive the...