azadoks / aiida-basis Goto Github PK

Hello,

I believe there is obsolete documentation.

Command aiida-basis install sto-g3 does not work. I believe it should be aiida-basis install basisset. However, is it possible to fetch the basis set directly from BSE? The help shows, there is options only to load basis from archive formats.

Best,

Otto

Currently, BasisSets are represented and stored by aiida-basis as SingleFileDatas in AiiDA.
This implementation makes sense for numerical orbitals like OpenMX's PAOs because

0. The basis is used in practice as a single file per element
1. There is a single file-format for the basis
2. The contents of the basis don't need to be modified

However, this is not true in general.
Specifically, to support basis sets from the Basis Set Exchange, this architecture needs to be rethought.

I've opened this issue as a place to discuss what a more general implementation would look like.