8000 Commits · lwk205/DeePTB · GitHub

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Commits

Commits on Jul 25, 2024

Commits on Jul 2, 2024

Commits on Jun 18, 2024

Update: support read multiple lmdb data file with LMDBDataset (#194)
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Commits on Jun 15, 2024

Update: support f/g/h orbital in sk hamiltonian (#192)
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Commits on Jun 13, 2024

Commits on Jun 12, 2024

update tp (#188)
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Commits on Jun 7, 2024

update lem (#187)
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Commits on Jun 6, 2024

Update: Organize e3, add e3 statistics in LMDB dataset and add e3 fitting of overlap (#183)
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Commits on May 29, 2024

fix device bug (#182)
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Commits on May 28, 2024

Feature: add support for Lmdb dataset (#177)
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Commits on May 22, 2024

fix(deeptb.py): fix the bug raised when loading model from cuda and run it on cpu (#178)
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Commits on May 20, 2024

update(PyG data): support nested apply (#174)
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Commits on May 11, 2024

Feature(nested tensor): support nested tensors for batchlize sampling of irregular shape data (#171)
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Commits on May 7, 2024

Commits on Apr 24, 2024

fix(data): fix the bug in dm parse (#142)
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Commits on Apr 22, 2024

Commits on Apr 20, 2024

Update SE2Aggregation class in se2.py to use the last 4 columns of x instead of the last 3 columns. Update _SE2Descriptor class in se2.py to set the flow parameter to "target_to_source". and add ra…
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Commits on Apr 19, 2024

update write block function in command line (#132)
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Commits on Apr 15, 2024

add E3 features (node/edge) to hamiltonian/density blocks (#129)
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Commits on Apr 9, 2024

Fix silicon (#113)
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