Ecosyste.ms: Issues

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GitHub / luthaf/vesin issues and pull requests

#35 - Properly sort the pair list when there are duplicated i-j pairs

Pull Request - State: closed - Opened by Luthaf 14 days ago

#34 - ase neighborlist is not always sorted

Issue - State: closed - Opened by sirmarcel 14 days ago

#33 - Add doctest and fix issues in example

Pull Request - State: closed - Opened by PicoCentauri about 2 months ago - 1 comment

#32 - find k nearest neighbors within r_cutoff

Issue - State: open - Opened by yzchen08 2 months ago - 1 comment

#31 - Build wheels against torch v2.5

Pull Request - State: closed - Opened by Luthaf 2 months ago

#30 - Make quantities="P" return the two indices from a pair at once

Pull Request - State: closed - Opened by Luthaf 2 months ago

#29 - Require a positive, finite cutoff

Pull Request - State: closed - Opened by Luthaf 2 months ago

#28 - Allow to sort the list of pairs

Pull Request - State: closed - Opened by Luthaf 3 months ago

#27 - Move linter and formatter to ruff

Pull Request - State: closed - Opened by Luthaf 3 months ago

#26 - Add a "reverse" output

Issue - State: open - Opened by Luthaf 3 months ago

#25 - `ase` API should respect sorting (or have the option)

Issue - State: closed - Opened by sirmarcel 3 months ago

#24 - Add a "padded NL" option

Issue - State: open - Opened by Luthaf 3 months ago
Labels: enhancement

#23 - Metatensor interface for vesin

Pull Request - State: closed - Opened by ceriottm 3 months ago - 3 comments

#23 - Metatensor interface for vesin

Pull Request - State: open - Opened by ceriottm 3 months ago - 3 comments

#22 - Cutoff edge cases - nan and infinite

Issue - State: closed - Opened by PicoCentauri 3 months ago - 1 comment

#22 - Cutoff edge cases - nan and infinite

Issue - State: open - Opened by PicoCentauri 3 months ago - 1 comment

#21 - DLL initialization failed when loading vesin_torch.dll on Windows

Issue - State: open - Opened by Luthaf 5 months ago
Labels: bug, help wanted

#21 - DLL initialization failed when loading vesin_torch.dll on Windows

Issue - State: open - Opened by Luthaf 5 months ago
Labels: bug, help wanted

#20 - Feature Request: Add Metatensor wrapper

Issue - State: closed - Opened by PicoCentauri 5 months ago - 3 comments

#20 - Feature Request: Add Metatensor wrapper

Issue - State: open - Opened by PicoCentauri 5 months ago - 2 comments

#19 - Send an error message if cutoff is too small or negative

Pull Request - State: closed - Opened by Luthaf 6 months ago

#19 - Send an error message if cutoff is too small or negative

Pull Request - State: closed - Opened by Luthaf 6 months ago

#17 - Build wheels for aarch64-linux

Pull Request - State: closed - Opened by Luthaf 7 months ago

#17 - Build wheels for aarch64-linux

Pull Request - State: closed - Opened by Luthaf 7 months ago

#16 - Update usage example

Issue - State: closed - Opened by CheukHinHoJerry 7 months ago - 1 comment

#16 - Update usage example

Issue - State: closed - Opened by CheukHinHoJerry 7 months ago - 1 comment

#15 - Torch & TorchScript support

Pull Request - State: closed - Opened by Luthaf 7 months ago - 2 comments

#15 - Torch & TorchScript support

Pull Request - State: closed - Opened by Luthaf 7 months ago - 2 comments

#14 - Improve error messages

Pull Request - State: closed - Opened by Luthaf 7 months ago

#13 - Improve errors for zero and wrongly shaped boxes

Issue - State: closed - Opened by PicoCentauri 7 months ago

#13 - Improve errors for zero and wrongly shaped boxes

Issue - State: closed - Opened by PicoCentauri 7 months ago

#12 - Feature Request: Return torch.Tensor Output for Neighbor Lists

Issue - State: closed - Opened by PicoCentauri 7 months ago - 1 comment

#12 - Feature Request: Return torch.Tensor Output for Neighbor Lists

Issue - State: closed - Opened by PicoCentauri 7 months ago - 1 comment

#11 - Fix readme typo

Pull Request - State: closed - Opened by frostedoyster 7 months ago

#11 - Fix readme typo

Pull Request - State: closed - Opened by frostedoyster 7 months ago

#10 - Adding benchmark with pymatgen

Issue - State: closed - Opened by CheukHinHoJerry 8 months ago - 1 comment

#10 - Adding benchmark with pymatgen

Issue - State: closed - Opened by CheukHinHoJerry 8 months ago - 1 comment

#9 - Faster ASE test

Pull Request - State: closed - Opened by frostedoyster 8 months ago

#9 - Faster ASE test

Pull Request - State: closed - Opened by frostedoyster 8 months ago

#8 - Arpitan is lost (like IRL?)

Issue - State: closed - Opened by frostedoyster 8 months ago - 3 comments

#8 - Arpitan is lost (like IRL?)

Issue - State: closed - Opened by frostedoyster 8 months ago - 3 comments

#7 - Finalize documentation

Pull Request - State: closed - Opened by Luthaf 8 months ago

#6 - Add basic benchmark

Pull Request - State: closed - Opened by frostedoyster 8 months ago

#5 - Fix typo in test file name

Pull Request - State: closed - Opened by frostedoyster 8 months ago

#4 - More thorough testing against ASE

Pull Request - State: closed - Opened by frostedoyster 8 months ago

#3 - Add basic documentation

Pull Request - State: closed - Opened by frostedoyster 8 months ago

#2 - Build wheels on CI

Pull Request - State: closed - Opened by Luthaf 8 months ago

#1 - Setup CI

Pull Request - State: closed - Opened by Luthaf 9 months ago