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Add CUequivariance backend #127
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It was harder than I firstly thought. Now available on Nearly x3 times faster in training, when the channel is consistent across the L value. If # of channels is different for each L value, like SevenNet-0, I found it becomes slightly slower. Here's the limitations and usage training. Issues
Usage:Installation:git clone https://github.com/MDIL-SNU/SevenNet.git
cd SevenNet
git checkout cu_equi
pip install .
pip install cuequivariance-torch
pip install cuequivariance-ops-torch-cu12 # choose between cu12 or cu11 based on CUDA version Training:sevenn input.yaml --enable_cueq Calculator:from sevenn.sevennet_calculator import SevenNetCalculator
calc = SevenNetCalculator(PATH_TO_CHECKPOINT, enable_cueq=True) The interface is intentionally made similar to that of MACE. |
#169 |
How hard would it be to add a CUequivariance back end to SevenNet?
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