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v2.0.0-alpha.0

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@amcadmus amcadmus released this 13 Apr 07:38
· 2019 commits to devel since this release
15fe795

The very first alpha release of deepmd-kit version 2.0.0. It includes the following new features

  • Model compression
  • New descriptor: three body embedding
  • Hybridization of descriptors
  • Long-range modification
  • Type embedding (under development)
  • Training and inference the dipole (vector) and polarizability (matrix). (under development)
  • Split of training and validation dataset. (under development)
  • ROCm device support (under development)

Enhancements

  • More efficient training: all customized OPs are implemented with GPU.
  • Parallel training with multiple GPU support (under development)

Improvement of the code for developers

  • Supports version of the model. Easily check model compatability
  • Clear and pythonic python interface
  • C++ API that can be tested independently
  • OP supports multi-device.

Bug fixings:

  • remove using namespace std. Solves compiling compatability problem.
  • added deepmd namespace for the C++ API