Project Detail

Yet Another Trajectory Interface (YetI)

Built YetI from scratch as a focused Python 3 successor to NucleoSim for feature engineering and large-scale biomolecular simulation analysis.

Role
Software Developer
Context
Academic Research
Domain
Scientific Tooling
Duration
27 months
Status
Finished

What changed

  1. Architected and implemented the tool from scratch as a focused rewrite for biomolecular simulation workflows.

  2. Developed feature-engineering capabilities that derived analytically useful properties such as hydrogen bonds, angles, and base-pair features from XYZ coordinate data.

  3. Improved extraction performance through multithreading and targeted code optimizations.

  4. Built extensive automated tests and CI pipelines to improve reliability and support continued research use.

Technology

Python

7 technologies

NumPy MDTraj unittest threading Sphinx setuptools coverage

CI/CD Pipelines

2 technologies

GitHub Actions Travis CI

Signals

scientific-computing data-engineering feature-engineering test-automation