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Draft: Neuralxc

Federico Pedron requested to merge fedepedron/siesta:neuralxc into dev

Adds interface for the NeuralXC "functional", which relies on an ML approach (see https://github.com/semodi/neuralxc). The skeleton of this interface has been kindly provided by Marivi Fernandez-Serra's group.

Testing still needs to be done. Also, it relies on ForPy, which basically calls python from fortran and I'm not really sure I like it.

Also:

  • Need to improve the repo fetching for ForPy.
  • There could be a way to provide the proper python linking without relying on SIESTA_LINKER_FLAGS_POST...

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