Nick Papior
Nick Papior
This should solve #533, but I haven't tested it yet! Would something like this be applicable?
Thanks! FYI, I just tried this with Intel oneAPI 2024.0.1.46, and the built succeeds, though with some warnings related to unknown arguments when building zlib-ng. Other than that, everything runs...
This issue got raised on the discord channel.
Seems like we should move the basis optim writer to the `_yaml_reader` and rename it.
@pfebrer could you please review my comments, then we should get it in asap (note I forced pushed a rebase!)
I have some questions, the charge-confinement scheme is not only targeted polarization orbitals. AFAIK, it's use is for non-populated orbitals, and so could be either regular *empty* orbitals or something...
@pfebrer could you have a look at the latest commit I made, I added soft-confinement, and changed the logic of the charge-confinement (now for q=0 orbitals + polarization orbitals). Plus...
It looks like they created a new table-style that requires some fine-parsing invocations.... It is a bit weird to me they didn't choose json, or similarly. Well, it was just...
Thanks! Let me know if you need anything :)
Thanks, I have done so! See [here](https://github.com/pyodide/pyodide-recipes/pull/114).