Sebastiaan Huber
Sebastiaan Huber
That is something that we are considering adding in the input generators of the common workflow project, for which this problem is most critical now. But we cannot enforce this...
See my comment on the relevant issue on `aiida-core`: https://github.com/aiidateam/aiida-core/issues/2847#issuecomment-888120594
Thanks @atztogo . The documentation is indeed horribly outdated, but @mbercx has taken the honourable task upon himself to organize the work to improve it. Since there is so much,...
Thanks @yunfeng. Before I review this, a quick couple of questions: 1. Where exactly is the computation time won? If you pass an IBZ kpoints to a calculation, will QE...
> In essence, the `open_grid.x` just read the wavefunctions of IBZ kpoints, apply some symmetry operations to generate wavefunction at the remaining kpoints. For `pw.x`, we can do a nscf...
Thanks @qiaojunfeng . I propose we wait for @mbercx 's PRs to be finished and merged and then we rebase your PR. Then I will give it a final pass...
Hi @t-reents, thanks for the report. There indeed seems to be a problem here as the `align_to_fermi` input is completely ignored. With the current code, you can simply get it...
Yeah, that seems like a mistake and your correction is right.
@chrisjsewell , @giovannipizzi and @greschd would appreciate your gut feeling and input here
It might indeed be a good exercise, but it would be an "advanced" one already, because it really requires to know to look even for errors that are not parsed...