Emanuele Bosoni

Some suggestions for the bands workflow implementation coming from the working group meeting on 28th Sept 2021. To have a standalone workflow for bands rather than simply extend the `CommonRelaxWorkChain`...

Thanks @espenfl for your comments. > Notice that we would also want to use the combination. E.g. fetch the high symmetry with seekpath and then fetch the explicit points and...

> Didn't we agree that for the molecules, we would set the `pbc` to `[False, False, False]` on the `StructureData` node? If so, you could simply detect that in your...

> Also for H2 dissociation it is known that beyond DFT methods give results which are more correct. So calculating something which is known to be bad in a simpl...

> I disagree partly with this, because the plugin should be as dumb as possible. I.e if you give it a StructureData on whatever the plugin will NOT change it...

Thanks @blokhin for the feedback. This will definitely be useful when we will implement and "AUTOMATIC" `ElectronicType`. Here however it is more to discuss what kind of smearing to use...

Let's try to summarize. So far a user can define a `METAL` or `INSULATOR` calculation. In case nothing is specified, `METAL` is assumed to be the safest choice. Soon we...

Here #176 a suggestion from the Abinit developers. Should we agree on that?

Stimulated by the project on oxides equation of states, we started to wonder what is the most feasible way to compare results among different codes. Two possibilities: 1) We let...

Hi all, I'm facing the same problem with another package, sisl. https://github.com/zerothi/sisl/issues/310 Still we could not find a solution, but it is related to packages using `Cython`. Since numpy 1.20...