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The conversion of the ANI-2x model to TorchScript fails with PyTorch 1.9

See original GitHub issue

The conversion of the ANI-2x model to TorchScript fails with PyTorch 1.9:

import torch
import torchani

print(torch.__version__)
print(torchani.__version__)

torch.jit.script(torchani.models.ANI2x())

$ conda install -c conda-forge pytorch=1.9 torchani
$ python debug.py 
1.9.0
2.2
Traceback (most recent call last):
  File "debug_torchani.py", line 7, in <module>
    torch.jit.script(torchani.models.ANI2x())
  File "/shared/raimis/opt/miniconda/envs/tmp_torchani/lib/python3.8/site-packages/torch/jit/_script.py", line 1096, in script
    return torch.jit._recursive.create_script_module(
  File "/shared/raimis/opt/miniconda/envs/tmp_torchani/lib/python3.8/site-packages/torch/jit/_recursive.py", line 412, in create_script_module
    return create_script_module_impl(nn_module, concrete_type, stubs_fn)
  File "/shared/raimis/opt/miniconda/envs/tmp_torchani/lib/python3.8/site-packages/torch/jit/_recursive.py", line 474, in create_script_module_impl
    script_module = torch.jit.RecursiveScriptModule._construct(cpp_module, init_fn)
  File "/shared/raimis/opt/miniconda/envs/tmp_torchani/lib/python3.8/site-packages/torch/jit/_script.py", line 497, in _construct
    init_fn(script_module)
  File "/shared/raimis/opt/miniconda/envs/tmp_torchani/lib/python3.8/site-packages/torch/jit/_recursive.py", line 437, in init_fn
    cpp_module.setattr(name, orig_value)
RuntimeError: Could not cast attribute 'rev_species' to type Dict[Tensor, int]: Unable to cast Python instance to C++ type (compile in debug mode for details)

But it works with PyTorch 1.8:

$ conda install -c conda-forge pytorch=1.8 torchani
$ python debug.py
1.8.0
2.2

Issue Analytics

State:
Created 2 years ago
Comments:12 (8 by maintainers)

Top GitHub Comments

1reaction

raimiscommented, Nov 5, 2021

@yueyericardo thanks for your effort! The issue is solved and the solution integrated into NNPOps (https://github.com/openmm/NNPOps/releases/tag/v0.1)

1reaction

IgnacioJPickeringcommented, Oct 15, 2021

ohh yes, thanks for the heads up! I will merge this tomorrow, I hadn’t noticed this stopped working in the public repo.

On Thu, 14 Oct 2021, 22:23 Jinze (Richard) Xue, @.***> wrote:

ping @IgnacioJPickering https://github.com/IgnacioJPickering

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