duello 0.1.0__tar.gz → 0.1.4__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 (61) hide show
  1. {duello-0.1.0 → duello-0.1.4}/.gitignore +0 -4
  2. {duello-0.1.0 → duello-0.1.4}/.vscode/settings.json +5 -10
  3. {duello-0.1.0 → duello-0.1.4}/Cargo.lock +332 -456
  4. {duello-0.1.0 → duello-0.1.4}/Cargo.toml +17 -26
  5. {duello-0.1.0 → duello-0.1.4}/PKG-INFO +18 -35
  6. {duello-0.1.0 → duello-0.1.4}/README.md +17 -31
  7. duello-0.1.0/assets/convert-calvados3.ipynb → duello-0.1.4/assets/calvados3.ipynb +16 -20
  8. duello-0.1.4/examples/icosphere.rs +23 -0
  9. {duello-0.1.0 → duello-0.1.4}/pyproject.toml +0 -7
  10. {duello-0.1.0 → duello-0.1.4}/scripts/calvados3.sh +4 -3
  11. duello-0.1.4/scripts/colab.ipynb +1 -0
  12. {duello-0.1.0 → duello-0.1.4}/scripts/cppm.sh +5 -6
  13. duello-0.1.4/scripts/pdb2xyz.py +32 -0
  14. duello-0.1.4/src/anglescan.rs +357 -0
  15. duello-0.1.4/src/energy.rs +65 -0
  16. duello-0.1.4/src/icoscan.rs +107 -0
  17. duello-0.1.4/src/icotable.rs +515 -0
  18. duello-0.1.4/src/lib.rs +148 -0
  19. {duello-0.1.0 → duello-0.1.4}/src/main.rs +104 -95
  20. duello-0.1.4/src/report.rs +97 -0
  21. {duello-0.1.0 → duello-0.1.4}/src/structure.rs +135 -159
  22. {duello-0.1.0 → duello-0.1.4}/src/table.rs +6 -30
  23. duello-0.1.0/.cargo/config.toml +0 -2
  24. duello-0.1.0/.zenodo.json +0 -30
  25. duello-0.1.0/examples/cppm/virial-integration.ipynb +0 -484
  26. duello-0.1.0/examples/lazy_static.rs +0 -25
  27. duello-0.1.0/examples/lookup.rs +0 -72
  28. duello-0.1.0/pdb2xyz/.python-version +0 -1
  29. duello-0.1.0/pdb2xyz/README.md +0 -0
  30. duello-0.1.0/pdb2xyz/main.py +0 -222
  31. duello-0.1.0/pdb2xyz/pyproject.toml +0 -7
  32. duello-0.1.0/scripts/colab.ipynb +0 -1
  33. duello-0.1.0/src/energy.rs +0 -112
  34. duello-0.1.0/src/fibonacci.rs +0 -49
  35. duello-0.1.0/src/icoscan.rs +0 -205
  36. duello-0.1.0/src/icosphere.rs +0 -210
  37. duello-0.1.0/src/icotable.rs +0 -619
  38. duello-0.1.0/src/lib.rs +0 -64
  39. duello-0.1.0/src/report.rs +0 -104
  40. duello-0.1.0/src/sample.rs +0 -132
  41. duello-0.1.0/src/spherical.rs +0 -126
  42. duello-0.1.0/src/vertex.rs +0 -61
  43. duello-0.1.0/src/virial.rs +0 -172
  44. duello-0.1.0/uv.lock +0 -256
  45. {duello-0.1.0 → duello-0.1.4}/.github/dependabot.yml +0 -0
  46. {duello-0.1.0 → duello-0.1.4}/.github/workflows/rust.yml +0 -0
  47. {duello-0.1.0 → duello-0.1.4}/.vscode/extensions.json +0 -0
  48. {duello-0.1.0 → duello-0.1.4}/.vscode/launch.json +0 -0
  49. {duello-0.1.0 → duello-0.1.4}/.zed/settings.json +0 -0
  50. {duello-0.1.0 → duello-0.1.4}/LICENSE +0 -0
  51. {duello-0.1.0 → duello-0.1.4}/assets/atoms.yml +0 -0
  52. {duello-0.1.0 → duello-0.1.4}/assets/duello-logo.png +0 -0
  53. {duello-0.1.0 → duello-0.1.4}/assets/illustration.png +0 -0
  54. {duello-0.1.0 → duello-0.1.4}/examples/calvados3/4lzt.xyz +0 -0
  55. {duello-0.1.0 → duello-0.1.4}/examples/calvados3/calvados3.yaml +0 -0
  56. {duello-0.1.0 → duello-0.1.4}/examples/calvados3/topology.yaml +0 -0
  57. {duello-0.1.0 → duello-0.1.4}/examples/cppm/cppm-p00.xyz +0 -0
  58. {duello-0.1.0 → duello-0.1.4}/examples/cppm/cppm-p18.xyz +0 -0
  59. {duello-0.1.0 → duello-0.1.4}/examples/cppm/topology.yaml +0 -0
  60. {duello-0.1.0 → duello-0.1.4}/examples/notebook/interpolation-error.ipynb +0 -0
  61. {duello-0.1.0 → duello-0.1.4}/examples/notebook/plot_potential.py +0 -0
{duello-0.1.0 → duello-0.1.4}/.gitignore RENAMED
@@ -2,10 +2,6 @@
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  # will have compiled files and executables
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  debug/
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  target/
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- *.vmd
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- *.json
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- log
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- *.tga
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  # Remove Cargo.lock from gitignore if creating an executable, leave it for libraries
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  # More information here https://doc.rust-lang.org/cargo/guide/cargo-toml-vs-cargo-lock.html
{duello-0.1.0 → duello-0.1.4}/.vscode/settings.json RENAMED
@@ -87,14 +87,9 @@
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  "utility": "cpp"
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  },
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  "rust-analyzer.showUnlinkedFileNotification": false,
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- "rust-analyzer.cargo.noDefaultFeatures": false,
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- "rust-analyzer.checkOnSave": true,
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- "editor.tabCompletion": "on",
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- "python.languageServer": "Pylance", // or "Default"
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- "python.autoComplete.addBrackets": true,
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- "editor.quickSuggestions": {
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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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+ "rust-analyzer.cargo.features": [
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+
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+ "serde"
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+ ],
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+ "rust-analyzer.cargo.noDefaultFeatures": false
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  }