cuRDF 0.5.2__tar.gz → 0.5.4__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (20) hide show
  1. {curdf-0.5.2 → curdf-0.5.4}/PKG-INFO +5 -3
  2. {curdf-0.5.2 → curdf-0.5.4}/README.md +3 -1
  3. {curdf-0.5.2 → curdf-0.5.4}/cuRDF.egg-info/PKG-INFO +5 -3
  4. {curdf-0.5.2 → curdf-0.5.4}/pyproject.toml +2 -2
  5. {curdf-0.5.2 → curdf-0.5.4}/LICENSE +0 -0
  6. {curdf-0.5.2 → curdf-0.5.4}/cuRDF.egg-info/SOURCES.txt +0 -0
  7. {curdf-0.5.2 → curdf-0.5.4}/cuRDF.egg-info/dependency_links.txt +0 -0
  8. {curdf-0.5.2 → curdf-0.5.4}/cuRDF.egg-info/requires.txt +0 -0
  9. {curdf-0.5.2 → curdf-0.5.4}/cuRDF.egg-info/top_level.txt +0 -0
  10. {curdf-0.5.2 → curdf-0.5.4}/curdf/__init__.py +0 -0
  11. {curdf-0.5.2 → curdf-0.5.4}/curdf/adapters.py +0 -0
  12. {curdf-0.5.2 → curdf-0.5.4}/curdf/cell.py +0 -0
  13. {curdf-0.5.2 → curdf-0.5.4}/curdf/neighbor.py +0 -0
  14. {curdf-0.5.2 → curdf-0.5.4}/curdf/plotting.py +0 -0
  15. {curdf-0.5.2 → curdf-0.5.4}/curdf/rdf.py +0 -0
  16. {curdf-0.5.2 → curdf-0.5.4}/setup.cfg +0 -0
  17. {curdf-0.5.2 → curdf-0.5.4}/tests/test_rdf_core.py +0 -0
  18. {curdf-0.5.2 → curdf-0.5.4}/tests/test_rdf_cuda.py +0 -0
  19. {curdf-0.5.2 → curdf-0.5.4}/tests/test_rdf_sources.py +0 -0
  20. {curdf-0.5.2 → curdf-0.5.4}/tests/test_water_rdfs.py +0 -0
{curdf-0.5.2 → curdf-0.5.4}/PKG-INFO RENAMED
@@ -1,7 +1,7 @@
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  Metadata-Version: 2.4
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  Name: cuRDF
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- Version: 0.5.2
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- Summary: GPU-accelerated radial distribution functions with NVIDIA ALCHEMI Toolkit-Ops neighbor lists and PyTorch.
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+ Version: 0.5.4
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+ Summary: CUDA-accelerated radial distribution functions with NVIDIA ALCHEMI Toolkit-Ops neighbor lists and PyTorch.
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  Author: Joseph Hart
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  License-Expression: MIT
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  Project-URL: Homepage, https://github.com/joehart2001/cuRDF
@@ -54,6 +54,8 @@ Dynamic: license-file
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  CUDA-accelerated radial distribution functions using [NVIDIA ALCHEMI Toolkit-Ops](https://github.com/NVIDIA/nvalchemi-toolkit-ops) O(N) neighbor lists and PyTorch. Compatible with ASE Atoms or MDAnalysis Universe objects.
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+ > **GPU required:** An NVIDIA GPU with CUDA is needed. For CUDA version selection, PyTorch wheel setup (CUDA 12 vs 13) and more information, see the [Toolkit-Ops installation guide](https://github.com/NVIDIA/nvalchemi-toolkit-ops).
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  ## Benchmarking
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  ![cuRDF benchmark](benchmarks/results/results.png)
@@ -143,7 +145,7 @@ If you use cuRDF in your work, please cite:
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  ```
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  @software{cuRDF,
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  author = {Hart, Joseph},
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- title = {cuRDF: GPU-accelerated radial distribution functions},
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+ title = {cuRDF: CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.},
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  month = dec,
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  year = 2025,
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  publisher = {Zenodo},
{curdf-0.5.2 → curdf-0.5.4}/README.md RENAMED
@@ -7,6 +7,8 @@
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  CUDA-accelerated radial distribution functions using [NVIDIA ALCHEMI Toolkit-Ops](https://github.com/NVIDIA/nvalchemi-toolkit-ops) O(N) neighbor lists and PyTorch. Compatible with ASE Atoms or MDAnalysis Universe objects.
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+ > **GPU required:** An NVIDIA GPU with CUDA is needed. For CUDA version selection, PyTorch wheel setup (CUDA 12 vs 13) and more information, see the [Toolkit-Ops installation guide](https://github.com/NVIDIA/nvalchemi-toolkit-ops).
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  ## Benchmarking
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  ![cuRDF benchmark](benchmarks/results/results.png)
@@ -96,7 +98,7 @@ If you use cuRDF in your work, please cite:
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  ```
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  @software{cuRDF,
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  author = {Hart, Joseph},
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- title = {cuRDF: GPU-accelerated radial distribution functions},
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+ title = {cuRDF: CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.},
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  month = dec,
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  year = 2025,
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  publisher = {Zenodo},
{curdf-0.5.2 → curdf-0.5.4}/cuRDF.egg-info/PKG-INFO RENAMED
@@ -1,7 +1,7 @@
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  Metadata-Version: 2.4
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  Name: cuRDF
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- Version: 0.5.2
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- Summary: GPU-accelerated radial distribution functions with NVIDIA ALCHEMI Toolkit-Ops neighbor lists and PyTorch.
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+ Version: 0.5.4
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+ Summary: CUDA-accelerated radial distribution functions with NVIDIA ALCHEMI Toolkit-Ops neighbor lists and PyTorch.
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  Author: Joseph Hart
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  License-Expression: MIT
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  Project-URL: Homepage, https://github.com/joehart2001/cuRDF
@@ -54,6 +54,8 @@ Dynamic: license-file
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  CUDA-accelerated radial distribution functions using [NVIDIA ALCHEMI Toolkit-Ops](https://github.com/NVIDIA/nvalchemi-toolkit-ops) O(N) neighbor lists and PyTorch. Compatible with ASE Atoms or MDAnalysis Universe objects.
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+ > **GPU required:** An NVIDIA GPU with CUDA is needed. For CUDA version selection, PyTorch wheel setup (CUDA 12 vs 13) and more information, see the [Toolkit-Ops installation guide](https://github.com/NVIDIA/nvalchemi-toolkit-ops).
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  ## Benchmarking
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  ![cuRDF benchmark](benchmarks/results/results.png)
@@ -143,7 +145,7 @@ If you use cuRDF in your work, please cite:
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  ```
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  @software{cuRDF,
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  author = {Hart, Joseph},
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- title = {cuRDF: GPU-accelerated radial distribution functions},
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+ title = {cuRDF: CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.},
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  month = dec,
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  year = 2025,
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  publisher = {Zenodo},
{curdf-0.5.2 → curdf-0.5.4}/pyproject.toml RENAMED
@@ -4,8 +4,8 @@ build-backend = "setuptools.build_meta"
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  [project]
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  name = "cuRDF"
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- version = "0.5.2"
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- description = "GPU-accelerated radial distribution functions with NVIDIA ALCHEMI Toolkit-Ops neighbor lists and PyTorch."
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+ version = "0.5.4"
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+ description = "CUDA-accelerated radial distribution functions with NVIDIA ALCHEMI Toolkit-Ops neighbor lists and PyTorch."
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  authors = [{ name = "Joseph Hart" }]
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  readme = { file = "README.md", "content-type" = "text/markdown" }
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  requires-python = ">=3.10"
{curdf-0.5.2 → curdf-0.5.4}/LICENSE RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/cuRDF.egg-info/SOURCES.txt RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/cuRDF.egg-info/requires.txt RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/curdf/__init__.py RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/curdf/adapters.py RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/curdf/cell.py RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/curdf/neighbor.py RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/curdf/plotting.py RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/curdf/rdf.py RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/setup.cfg RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/tests/test_rdf_core.py RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/tests/test_rdf_cuda.py RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/tests/test_rdf_sources.py RENAMED
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{curdf-0.5.2 → curdf-0.5.4}/tests/test_water_rdfs.py RENAMED
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