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Adding virial support #10

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Adding virial support #10

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ndtrung81
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@ndtrung81 ndtrung81 commented May 16, 2024 •
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The PR allows virial contribution from the biasing forces from pysages to be added to the LAMMPS engine.

@ndtrung81 ndtrung81 mentioned this pull request May 16, 2024
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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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