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theochem / horton

HORTON: Helpful Open-source Research TOol for N-fermion systems
http://theochem.github.io/horton/
GNU General Public License v3.0
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Feature request: localization module #281

Open SamKChang opened 6 years ago

SamKChang commented 6 years ago

Is the Pipek-Mezey localization module planned to be put back? It seems the localization module is removed from version 2.1.0. It would be great to have it around.

tovrstra commented 6 years ago

At some point, yes. In short term not. We're first trying to refactor the code to make it easier to keep in good shape. The localization code had some issues due to which we had to drop it temporarily.

I'll keep the issue open, so we can always pick it up later.

PaulWAyers commented 6 years ago

I think this is included in the in house "DUMBO" module. So once HORTON 3.0 is out, it may be possible for this feature to quickly follow (along with many other things). Right now, as Toon said, we are in the middle of a ground-up rebuild.

SamKChang commented 6 years ago

Thanks for the reply! Is the "DUMBO" version open source too? And is it already decoupled from LinalgFactory? Since I am considering to code up a tool for that, it would be really helpful to know the current development status.

PaulWAyers commented 6 years ago

DUMBO will be open source, but right now is an internal, half-baked, work in progress. It should already be in Python 3.6 and decoupled from LinalgFactory. But I don't know, as I'm not involved in the nitty-gritty. @kumrud would know.

kumrud commented 6 years ago

Paul is right, Dumbo is decoupled from LinalgFactory and updated to Python 3.