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Teoroo-CMC / CCS

Curvature Constrained Splines
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Incompatibility with latest release of fortnet-python #10

Open vanderhe opened 1 year ago

vanderhe commented 1 year ago

The latest release v0.4 of fortnet-python added support for mixtures of atomic and system-wide target properties, that caused changes in the instantiation of Fnetdata objects and its properties.

However, this does only affect ccs_build_db copy.py, where I'm unsure if this file is meant to stay in the repo in the first place.

ThijsSmolders commented 1 year ago

Hi Tammo! Hope you're doing well! The copy is indeed redundant at this point. Also, we're planning to move this functionality to a different module altogether (https://github.com/Teoroo-CMC/ParAutomatik) which will combine dftb, ccs, fortnet and another neural network implementation developed here (https://github.com/Teoroo-CMC/PiNN). I'll leave the functionality in here for now and start adding a warning when it's being used that it will be moved over to a different module at some point.