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feat: achieve functional parity in Rust backend and add Python bindings#9

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elkins merged 1 commit into
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rust-conversion
May 21, 2026
Merged

feat: achieve functional parity in Rust backend and add Python bindings#9
elkins merged 1 commit into
masterfrom
rust-conversion

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@elkins elkins commented May 21, 2026

  • Implemented pattern.rs, geometry.rs, io/gaussian.rs, and thermo_converter.rs in Rust.
  • Refactored graph.rs to support cross-type isomorphism and pattern matching.
  • Added 10+ new Rust unit and integration tests (28 total passing).
  • Established chempy_rust Python module using PyO3 and maturin.
  • Added rust_integration_demo.ipynb Jupyter tutorial.
  • Fixed Python scipy import bug and expanded Species tests.
  • Updated README.md with technical glossary and references.

Description

Please include a summary of the changes and related issues. Include motivation and context.

Fixes #(issue number)

Type of Change

  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds functionality)
  • Breaking change (fix or feature that would cause existing functionality to change)
  • Documentation update
  • Performance improvement
  • Code refactoring

Changes Made

  • Change 1
  • Change 2
  • ...

Testing

Describe the tests you ran and how to reproduce them.

# Example test commands
  • All tests pass locally
  • Added new tests for new functionality
  • Updated documentation

Checklist

  • Code follows project style guidelines (black, isort)
  • Self-review completed
  • Comments added for complex logic
  • Documentation updated
  • No new warnings generated
  • Tests updated or added
  • Type hints added where applicable

Performance Impact

Describe any performance implications of this change.

Screenshots/Examples (if applicable)

Add screenshots or code examples demonstrating the change.

Additional Context

Add any other context about the PR here.

- Implemented pattern.rs, geometry.rs, io/gaussian.rs, and thermo_converter.rs in Rust.
- Refactored graph.rs to support cross-type isomorphism and pattern matching.
- Added 10+ new Rust unit and integration tests (28 total passing).
- Established chempy_rust Python module using PyO3 and maturin.
- Added rust_integration_demo.ipynb Jupyter tutorial.
- Fixed Python scipy import bug and expanded Species tests.
- Updated README.md with technical glossary and references.
@elkins elkins merged commit 473b0c3 into master May 21, 2026
3 of 5 checks passed
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