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pytorch_prototype's Introduction

Temporarily repo with the draft prototypes for several projects with PyTorch implementation for the cosmo-lab

tmp_pytorch

## To get the data for testing

wget "https://archive.materialscloud.org/record/file?file_id=b612d8e3-58af-4374-96ba-b3551ac5d2f4&filename=methane.extxyz.gz&record_id=528" -O methane.extxyz.gz
gunzip -k methane.extxyz.gz
rm methane.extxyz.gz
mv methane.extxyz structures/methane.extxyz

# Install torch2trt

pip install nvidia-pyindex
pip install nvidia-tensorrt

git clone https://github.com/NVIDIA-AI-IOT/torch2trt
cd torch2trt
python setup.py install

pytorch_prototype's People

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pytorch_prototype's Issues

namedtuple vs dict

torch jit script warns about potential bugs with dict output. Maybe it is worth migrating to namedtuple or to adaptive behavior - if input is dict then output is also dict, and if input is namedtuple then output is namedtuple.

data type

Think about data types - use torch.get_default_dtype() or deduce data type from inputs

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