Skip to content

Add Python RHF, UHF, and MP2 bindings - #73

Open
mveril wants to merge 4 commits into
mainfrom
feature/python-binding
Open

mveril wants to merge 4 commits into
mainfrom
feature/python-binding

Conversation

@mveril

@mveril mveril commented Sep 13, 2026

Copy link
Copy Markdown
Owner

Summary

  • add Python Atom, Geometry, and Molecule bindings with tuple-based coordinates and geometry transformations
  • add typed BasisSet, RHF, UHF, HfResult, and Mp2Result APIs backed by the existing calculation engine
  • support explicit Bohr/Angstrom units, convergence options, MP2 frozen orbitals, and VS Code type stubs
  • add Python documentation and pytest coverage, including PySCF reference comparisons

Validation

  • cargo test
  • cargo check -p rustiq-python
  • cargo clippy -p rustiq-python --all-targets -- -D warnings
  • Python pytest suite: 19 passed

No changes remain in rustiq-core; the binding uses its existing public calculation API.

@mveril
mveril force-pushed the feature/python-binding branch from 40c44ba to 6702083 Compare September 13, 2026 17:29
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant