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Adding virial support #10

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@ndtrung81 ndtrung81 commented May 16, 2024

The PR allows virial contribution from the biasing forces from pysages to be added to the LAMMPS engine.

dlext/src/FixDLExt.cpp Outdated Show resolved Hide resolved
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per our discussion (Jun 27):

  • FixDLExt should have the virial contribution as an optional argument, not always 1, and can be set from outside
  • FixDLExt should provide a function that returns a DLPack tensor that wraps the virial array

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ndtrung81 commented Aug 22, 2024

@pabloferz can you remind me of how you would like to have the LAMMPSView member variable of FixDLExt initiated from the python side?

I notice that from the pysages side in backends/lammps.py, the Sampler class inherited from FixDLExt the __init__ function

self.view = LAMMPSView(context)

does this mean I need to "export" the member variable from C++ to python as well so that this self.view is actually the same member variable?

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