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Commits on Jul 12, 2024

• Rearrange thrust includes for CUDA 12.5 compat

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Commits on Jul 8, 2024

• test debug

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• test debug

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• test debug

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• test debug

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• test debug

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• test debug

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• MolDataset -> MolMapDataset and MolIterDataset

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Commits on Jul 2, 2024

• length provided

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• length provided

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Commits on May 29, 2024

• Address Issue #119

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Commits on Sep 14, 2023

• Switch to pip install over setup.py

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Commits on Feb 10, 2023

• Revert file back

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Commits on Feb 9, 2023

• update test file

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Commits on Jun 28, 2022

• Expose CoordCache

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Commits on Jun 17, 2022

• Move code around to work around nvcc bug

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Commits on Apr 20, 2022

• change coverage to variable BUILD_COVERAGE

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Commits on Apr 12, 2022

• don't run test 12 if code coverage is being used

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Commits on Dec 6, 2021

• Fix for Issue #77

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Commits on Oct 1, 2021

• Merge branch 'master' of github.com:gnina/libmolgrid

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• Resolve Issue #73

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Commits on Sep 26, 2021

• add cfloat include

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Commits on Sep 14, 2021

• Better multi-device support

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Commits on Aug 18, 2021

• Bindings and tests for batched gridding

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Commits on Aug 16, 2021

• add cuda file

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• Initial tested grid interpolation

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Commits on Aug 5, 2021

• CPU grid interp with tests.

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Commits on Jul 26, 2021

• Merge branch 'master' into grid_interp

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Commits on Jun 28, 2021

• Collate function for MolDataset

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• fixed errors in test for MolDataset

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Commits on Jun 25, 2021

• Checkpoint gridinterp, which isn't working yet

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Commits on Apr 21, 2021

• Updated tests for MolDataset

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Commits on Apr 15, 2021

• MolDataset returns tensor of gridded representation and labels

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Commits on Apr 12, 2021

• Add ExampleDataset and MolDataset

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Commits on Nov 23, 2020

• register slow mark

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