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Version 0.4.0

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@mjwen mjwen released this 28 Apr 18:16

Added

  • Add ParameterTransform class to transform parameters into a different space (e.g. log
    space) @yonatank93
  • Add Weight class to set weight for energy/forces/stress. This is not backward
    compatible, which changes the signature of the residual function. Previously, in a
    residual function, the weights are passed in via the data argument, but now, its
    passed in via an instance of the Weight class. @yonatank93

Fixed

  • Fix checking cutoff entry @adityakavalur
  • Fix energy_residual_fn and forces_residual_fn to weigh different component

Updated

  • Change to use pre-commit GH action to check code format