duello 0.1.6__tar.gz → 0.2.1__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 (59) hide show
  1. {duello-0.1.6 → duello-0.2.1}/.vscode/settings.json +3 -1
  2. {duello-0.1.6 → duello-0.2.1}/.zenodo.json +7 -1
  3. {duello-0.1.6 → duello-0.2.1}/Cargo.lock +1267 -359
  4. {duello-0.1.6 → duello-0.2.1}/Cargo.toml +14 -7
  5. {duello-0.1.6 → duello-0.2.1}/PKG-INFO +66 -22
  6. {duello-0.1.6 → duello-0.2.1}/README.md +65 -15
  7. duello-0.1.6/examples/calvados3/calvados3.yaml → duello-0.2.1/examples/calvados3/topology.yaml +7 -1
  8. {duello-0.1.6 → duello-0.2.1}/examples/lookup.rs +3 -3
  9. {duello-0.1.6 → duello-0.2.1}/pyproject.toml +2 -1
  10. {duello-0.1.6 → duello-0.2.1}/scripts/calvados3.sh +1 -1
  11. {duello-0.1.6 → duello-0.2.1}/scripts/cppm.sh +3 -3
  12. duello-0.2.1/src/backend/cpu.rs +70 -0
  13. duello-0.2.1/src/backend/gpu.rs +621 -0
  14. duello-0.2.1/src/backend/mod.rs +78 -0
  15. duello-0.2.1/src/backend/simd.rs +294 -0
  16. duello-0.2.1/src/energy.rs +208 -0
  17. {duello-0.1.6 → duello-0.2.1}/src/icoscan.rs +90 -35
  18. {duello-0.1.6 → duello-0.2.1}/src/icosphere.rs +114 -53
  19. {duello-0.1.6 → duello-0.2.1}/src/icotable.rs +38 -37
  20. {duello-0.1.6 → duello-0.2.1}/src/lib.rs +1 -0
  21. {duello-0.1.6 → duello-0.2.1}/src/main.rs +209 -37
  22. {duello-0.1.6 → duello-0.2.1}/src/sample.rs +30 -10
  23. duello-0.2.1/src/shaders/energy.wgsl +224 -0
  24. {duello-0.1.6 → duello-0.2.1}/src/spherical.rs +1 -5
  25. {duello-0.1.6 → duello-0.2.1}/src/structure.rs +29 -30
  26. {duello-0.1.6 → duello-0.2.1}/src/table.rs +8 -11
  27. {duello-0.1.6 → duello-0.2.1}/src/vertex.rs +4 -1
  28. {duello-0.1.6 → duello-0.2.1}/src/virial.rs +11 -12
  29. duello-0.2.1/topology.yaml +41 -0
  30. duello-0.1.6/examples/calvados3/topology.yaml +0 -8
  31. duello-0.1.6/examples/cppm/virial-integration.ipynb +0 -484
  32. duello-0.1.6/pdb2xyz/.python-version +0 -1
  33. duello-0.1.6/pdb2xyz/README.md +0 -0
  34. duello-0.1.6/pdb2xyz/main.py +0 -222
  35. duello-0.1.6/pdb2xyz/pyproject.toml +0 -7
  36. duello-0.1.6/src/energy.rs +0 -112
  37. duello-0.1.6/uv.lock +0 -256
  38. {duello-0.1.6 → duello-0.2.1}/.cargo/config.toml +0 -0
  39. {duello-0.1.6 → duello-0.2.1}/.github/dependabot.yml +0 -0
  40. {duello-0.1.6 → duello-0.2.1}/.github/workflows/rust.yml +0 -0
  41. {duello-0.1.6 → duello-0.2.1}/.gitignore +0 -0
  42. {duello-0.1.6 → duello-0.2.1}/.vscode/extensions.json +0 -0
  43. {duello-0.1.6 → duello-0.2.1}/.vscode/launch.json +0 -0
  44. {duello-0.1.6 → duello-0.2.1}/.zed/settings.json +0 -0
  45. {duello-0.1.6 → duello-0.2.1}/LICENSE +0 -0
  46. {duello-0.1.6 → duello-0.2.1}/assets/atoms.yml +0 -0
  47. {duello-0.1.6 → duello-0.2.1}/assets/convert-calvados3.ipynb +0 -0
  48. {duello-0.1.6 → duello-0.2.1}/assets/duello-logo.png +0 -0
  49. {duello-0.1.6 → duello-0.2.1}/assets/illustration.png +0 -0
  50. {duello-0.1.6 → duello-0.2.1}/examples/calvados3/4lzt.xyz +0 -0
  51. {duello-0.1.6 → duello-0.2.1}/examples/cppm/cppm-p00.xyz +0 -0
  52. {duello-0.1.6 → duello-0.2.1}/examples/cppm/cppm-p18.xyz +0 -0
  53. {duello-0.1.6 → duello-0.2.1}/examples/cppm/topology.yaml +0 -0
  54. {duello-0.1.6 → duello-0.2.1}/examples/lazy_static.rs +0 -0
  55. {duello-0.1.6 → duello-0.2.1}/examples/notebook/interpolation-error.ipynb +0 -0
  56. {duello-0.1.6 → duello-0.2.1}/examples/notebook/plot_potential.py +0 -0
  57. {duello-0.1.6 → duello-0.2.1}/scripts/colab.ipynb +0 -0
  58. {duello-0.1.6 → duello-0.2.1}/src/fibonacci.rs +0 -0
  59. {duello-0.1.6 → duello-0.2.1}/src/report.rs +0 -0
{duello-0.1.6 → duello-0.2.1}/.vscode/settings.json RENAMED
@@ -96,5 +96,7 @@
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  "other": true,
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  "comments": false,
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  "strings": true
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- }
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+ },
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+ "python-envs.defaultEnvManager": "ms-python.python:conda",
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+ "python-envs.pythonProjects": []
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  }
{duello-0.1.6 → duello-0.2.1}/.zenodo.json RENAMED
@@ -9,7 +9,8 @@
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  }
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  ],
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  "contributors": [
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- {"type": "Researcher", "name": "Isabel Vinterbladh", "orcid": "0009-0007-0801-2611"}
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+ {"type": "Researcher", "name": "Isabel Vinterbladh", "orcid": "0009-0007-0801-2611"},
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+ {"type": "Researcher", "name": "Harold Hatch", "orcid": "0000-0003-2926-9145"}
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  ],
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  "keywords": [
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  "statistical thermodynamics",
@@ -23,6 +24,11 @@
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  "scheme": "url",
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  "identifier": "https://github.com/mlund/duello",
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  "relation": "isSupplementTo"
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+ },
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+ {
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+ "scheme": "doi",
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+ "identifier": "10.26434/chemrxiv-2025-0bfhd",
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+ "relation": "isSupplementTo"
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  }
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  ],
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  "access_right": "open",