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TorchANI 1.2
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@zasdfgbnm zasdfgbnm released this 23 Nov 18:53
· 143 commits to master since this release
1.2
be84845

Please update your PyTorch to latest nightly build!

Changes

  • Add support for indexing species with periodic table element index. (#396, #399)
    • To convert from the periodic table index to the 0, 1, 2, 3, ... index, checkout torchani.SpeciesConverter (#396)
    • To switch to the periodic table index for builtin models, set the argument periodic_table_index=True when constructing. (#399)
  • Submodules of ANIModel can now have a name. To use this feature, pass an OrderedDict instead of a list to its constructor. (#398)
  • torchani.utils.hessian is now supported by JIT. (#397)
  • Documentation improvements (#400, #401, #402)
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