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GitHub / metatensor/metatensor issues and pull requests

#938 - Fix version pinning in Julia tests

Pull Request - State: closed - Opened by Luthaf 25 days ago

#936 - Patch RecursiveScriptModule even if `metatensor-learn` is not available

Pull Request - State: closed - Opened by Luthaf 28 days ago - 4 comments

#935 - Operation to update labels values inside TensorBlock/TensorMap

Issue - State: open - Opened by ppegolo 29 days ago
Labels: Operations

#934 - TST: Use something to test the C-API

Issue - State: open - Opened by HaoZeke 30 days ago - 1 comment
Labels: Tests

#933 - ENH: Use `dlpack` internally

Pull Request - State: open - Opened by HaoZeke 30 days ago

#932 - Prepare the release of metatensor-torch v0.8.0

Pull Request - State: closed - Opened by Luthaf about 1 month ago

#931 - Allow for "sparse" metatensor operations

Issue - State: closed - Opened by ppegolo about 1 month ago - 1 comment
Labels: Operations

#930 - Create package-config files

Issue - State: open - Opened by HaoZeke about 2 months ago
Labels: build

#929 - Add Emoji for the documentation banner

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

#928 - Improvements to `metatensor.torch.save` and friends

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

#927 - Add `drop_empty_blocks` operation

Pull Request - State: open - Opened by alessandroforina 2 months ago - 1 comment

#926 - installing metatensor-torch with torch 2.7.0+rocm6.3

Issue - State: closed - Opened by cedhan 2 months ago - 2 comments

#923 - Prevent segmentation fault for out-of-bound index in Labels.insert

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

#922 - Correct syntax for reference to classes in docstrings

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

#921 - Provide a custom `nn.Module` class for better integration with metatensor data

Pull Request - State: closed - Opened by Luthaf 3 months ago - 1 comment

#920 - Add `non_blocking` parameter to `to()`

Pull Request - State: closed - Opened by Luthaf 3 months ago - 2 comments

#919 - Minor documentation fixes and improvements

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

#918 - Use and recomend `import metatensor as mts`

Pull Request - State: closed - Opened by Luthaf 3 months ago - 1 comment

#917 - Fix serialization to buffer in metatensor-core

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

#916 - Enable verbose output when building wheels

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

#915 - Add a note that functions in `_backend` are part of the public API

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

#914 - Fix non-conservative output request in ASE calculator

Pull Request - State: open - Opened by frostedoyster 3 months ago

#913 - Consider pinning the maximum version of torch to stop CI failures in other packages.

Issue - State: closed - Opened by CompRhys 3 months ago - 2 comments
Labels: Torch-API

#912 - Release metatensor-operations v0.3.3 and metatensor-learn v0.3.2

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

#911 - Release torch v0.7.6

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

#910 - Add the conda packages to the documentation

Pull Request - State: closed - Opened by Luthaf 3 months ago - 1 comment

#909 - Add support for Torch 2.7

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

#907 - Add examples for metatensor-learn `nn` modules

Issue - State: closed - Opened by jwa7 3 months ago
Labels: Learn

#906 - Better `isinstance_metatensor`

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

#905 - Make all modules in metatensor-operations private

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

#904 - Examples for `learn.nn` modules

Pull Request - State: closed - Opened by jwa7 3 months ago
Labels: Learn

#903 - Drop support for PyTorch <2.1

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

#902 - NaN in std_over_samples for float32

Issue - State: closed - Opened by sofiia-chorna 3 months ago - 5 comments
Labels: bug, Operations

#901 - Remove metatensor.torch.atomistic

Pull Request - State: closed - Opened by Luthaf 4 months ago - 1 comment

#900 - Do no re-allocate Labels values upon construction

Pull Request - State: closed - Opened by Luthaf 4 months ago

#899 - Release metatensor-core v0.1.14

Pull Request - State: closed - Opened by Luthaf 4 months ago

#898 - Use SPDX license indentifiers in pyproject.toml

Pull Request - State: closed - Opened by Luthaf 4 months ago

#897 - Small fixes to the documentation

Pull Request - State: closed - Opened by RMeli 4 months ago

#896 - Release metatensor-torch v0.7.5

Pull Request - State: closed - Opened by Luthaf 4 months ago

#895 - Do not make the imported targets global

Pull Request - State: closed - Opened by Luthaf 4 months ago

#894 - Make sure to strip libmetatensor.so in `metatensor-core` wheels

Pull Request - State: closed - Opened by Luthaf 4 months ago

#893 - Release metatensor-core v0.1.13

Pull Request - State: closed - Opened by Luthaf 4 months ago

#892 - Utility function to select the best device for a model

Issue - State: open - Opened by frostedoyster 4 months ago - 1 comment
Labels: Atomistic-Models

#891 - Fix units for forces and stresses

Pull Request - State: closed - Opened by frostedoyster 4 months ago

#890 - Stop using ubuntu-20.04 on CI, it is deprecated

Pull Request - State: open - Opened by Luthaf 4 months ago

#889 - Make sure `supported_types` has the same dtype as `all_types`

Pull Request - State: closed - Opened by Luthaf 4 months ago

#886 - Improve speed of atomic type check

Pull Request - State: closed - Opened by frostedoyster 4 months ago - 5 comments

#885 - Maintain the order of the filtering keys in `filter_blocks`

Pull Request - State: closed - Opened by jwa7 4 months ago

#884 - Bump mozilla-actions/sccache-action from 0.0.7 to 0.0.9 in the action-dependencies group

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies, github_actions

#883 - Make the ASE calculator warn for high uncertainties

Pull Request - State: open - Opened by frostedoyster 4 months ago - 1 comment

#882 - Add `energy_uncertainty` as a registered output

Pull Request - State: closed - Opened by frostedoyster 4 months ago

#881 - Release metatensor-torch v0.7.4

Pull Request - State: closed - Opened by Luthaf 4 months ago

#879 - Add batching to `run_model`

Pull Request - State: closed - Opened by frostedoyster 4 months ago - 2 comments

#878 - Multiple improvements to extensions managements

Pull Request - State: closed - Opened by Luthaf 4 months ago - 1 comment

#877 - Document how to use pre-existing libmetatensor with LAMMPS

Pull Request - State: closed - Opened by Luthaf 4 months ago

#876 - Cleaner handling of libgomp in extensions

Pull Request - State: closed - Opened by Luthaf 4 months ago

#875 - Compatibility of TensorMaps and TensorBlocks with buffers in PyTorch model?

Issue - State: closed - Opened by SanggyuChong 5 months ago - 1 comment
Labels: Torch-API

#874 - Fix extensions for sphericart torch

Pull Request - State: closed - Opened by ppegolo 5 months ago - 1 comment

#873 - Cannot save non-contiguous tensors inside tensormap

Issue - State: closed - Opened by HowWeiBin 5 months ago - 2 comments

#872 - Time/Space complexity issue in metatensor.split ?

Issue - State: open - Opened by bananenpampe 5 months ago - 3 comments
Labels: Operations, Performance

#871 - Error when loading extension and the corresponding Python module is already loaded

Issue - State: open - Opened by frostedoyster 5 months ago - 1 comment
Labels: bug, Atomistic-Models

#870 - Can't `metatensor.save` unless the underlying array is contiguous

Issue - State: open - Opened by frostedoyster 5 months ago - 1 comment
Labels: core

#869 - Speed up ASE calculator for full NLs

Pull Request - State: closed - Opened by frostedoyster 5 months ago - 1 comment

#868 - Release metatensor-torch v0.7.3

Pull Request - State: closed - Opened by PicoCentauri 5 months ago

#867 - Only calculate stress if PBCs are there

Pull Request - State: closed - Opened by frostedoyster 5 months ago

#866 - Bump backend Python version when building wheels

Pull Request - State: closed - Opened by PicoCentauri 5 months ago

#865 - Release metatensor-torch v0.7.2

Pull Request - State: closed - Opened by PicoCentauri 5 months ago

#864 - Release metatensor-operations v0.3.2

Pull Request - State: closed - Opened by PicoCentauri 5 months ago

#863 - Fix bug

Pull Request - State: closed - Opened by frostedoyster 6 months ago - 1 comment

#862 - Various problems with `register_autograd_neighbors`

Issue - State: closed - Opened by frostedoyster 6 months ago - 2 comments
Labels: Missing reproduction

#861 - Release metatensor-core v0.1.12

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

#860 - Release metatensor-torch v0.7.1

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

#859 - Improve error

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

#858 - Update setuptools build dependency

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

#857 - Include gomp as a `featomic` dependency

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

#856 - Improve string and HTML representations.

Pull Request - State: open - Opened by pfebrer 6 months ago

#852 - inconsistent support for `pathlib` objects

Issue - State: closed - Opened by sirmarcel 6 months ago - 1 comment
Labels: bug, good first issue, Python-API, Torch-API

#851 - Python editable install

Issue - State: open - Opened by pfebrer 6 months ago - 5 comments
Labels: build

#849 - Global metadata for TensorMap

Pull Request - State: open - Opened by ceriottm 6 months ago

#848 - HTML representation of `TensorMap` and `Tensorblock`

Issue - State: open - Opened by pfebrer 6 months ago
Labels: Python-API, Torch-API

#847 - Improve string representation of `TensorMap` and `TensorBlock`

Issue - State: open - Opened by pfebrer 6 months ago
Labels: Python-API, Torch-API

#846 - Fixed copy paste error in intersection function description

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

#845 - Add `Labels::difference` to metatensor-core and all bindings

Pull Request - State: closed - Opened by jwa7 6 months ago

#844 - C to C++ to torchscript for `Labels.difference()`

Pull Request - State: closed - Opened by frostedoyster 6 months ago - 1 comment

#843 - Implement label difference in metatensor core

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

#842 - Release metatensor-operations v0.3.1

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

#841 - Release metatensor-learn v0.3.1

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

#840 - Fix sorting for empty blocks

Pull Request - State: closed - Opened by ppegolo 6 months ago - 1 comment

#839 - Bug in sorting empty blocks

Issue - State: closed - Opened by ppegolo 6 months ago
Labels: bug, Operations

#838 - Allow non-blocking device transfer for `System` and `TensorMap`

Issue - State: closed - Opened by frostedoyster 6 months ago - 2 comments
Labels: Torch-API, Performance

#837 - Release faster `Dataset`

Issue - State: closed - Opened by frostedoyster 6 months ago - 1 comment

#836 - Update to torch 2.6 and Python 3.13

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