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microsoft / mattersim Public

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feat: batched graph construction that also support GPU#138

Open

yanghan234 wants to merge 13 commits intomainmicrosoft/mattersim:mainfrom

gpu-graphmicrosoft/mattersim:gpu-graphCopy head branch name to clipboard

Conversation Commits13 (13)Checks Files changed

Open

feat: batched graph construction that also support GPU#138
yanghan234 wants to merge 13 commits intomainfrom
gpu-graph

Commits

Commits on Feb 2, 2026

add torch-scatter and add constraints on torch version
yanghan234
committed
copy the ocp graph utils to build two body neighbor list
yanghan234
committed
rename converter
yanghan234
committed
add the script to build three body graph on gpu
yanghan234
committed
clean up the function to build graph, and option to turn it on and off
yanghan234
committed

Commits on Feb 4, 2026

update pyproject.toml to install torch-scatter
yanghan234
committed
bump ase version
yanghan234
committed
update optimizer call due to new ase version
yanghan234
committed
add test cases for batch graph converter
yanghan234
committed

Commits on Feb 9, 2026

add max_natoms_per_batch option to build_dataloader function
yanghan234
committed
removed legacy codes
yanghan234
committed
removed the max_num_neighbors_threshold parameter, we will not use it anyway
yanghan234
committed
add script to benchmark the speed of batch graph converter
yanghan234
committed

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