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Replace runtime CPPPotential potentials with compile time provided ones. #1652

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joaander opened this issue Nov 8, 2023 · 0 comments
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breaking Changes that will break API. complex A particularly complex or large project that involves significant amount of effort. hpmc HPMC component task Something needs to be done.

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@joaander
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joaander commented Nov 8, 2023

Description

On trunk-minor:

  • Note that CPP potential classes are deprecated.
  • Add pair potentials:
    • Lennard Jones
    • Step function
    • Union
    • Angular step
  • Add external potentials
    • Linear.
  • Add example plugin.
  • Update tutorials.
  • Update hoomd-validation to use new potentials.

On trunk-major (later, close to the release of v5.0):

  • Remove CPP potential classes.
  • Port walls and harmonic external potentials to new framework.
  • Remove JIT framework.
  • Remove LLVM from CMake.
  • Remove all mentions of run time compile potentials from the documentation.
  • Move all external hpmc potentials to hoomd.hpmc.external
  • Port muVT and SDF square well tests.

Motivation and context

The LLVM run time compilation code path is very costly to maintain. Using CPPPotential requires that users write C++ code regardless, so asking them to compile it is not a significant additional burden.

@joaander joaander added hpmc HPMC component breaking Changes that will break API. task Something needs to be done. complex A particularly complex or large project that involves significant amount of effort. labels Nov 8, 2023
@melodyyzh melodyyzh self-assigned this Jan 29, 2024
@joaander joaander mentioned this issue Mar 1, 2024
5 tasks
@joaander joaander self-assigned this May 15, 2024
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breaking Changes that will break API. complex A particularly complex or large project that involves significant amount of effort. hpmc HPMC component task Something needs to be done.
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