FoleyLab/data_repository
Jan 2025 – May 2025
4 Months active
Languages Used
JSONJupyter NotebookPythonpython
Technical Skills
Data AnalysisData VisualizationJupyter NotebooksPlottingPython ScriptingScientific Computing
PeytonRoden
PROFILE
Peytonroden
Peyton Roden developed advanced data analysis and visualization tooling for the FoleyLab/data_repository, focusing on quantum chemistry and vibronic coupling studies. Over four months, Peyton built Jupyter notebooks and Python scripts to automate energy data ingestion, parsing, and comparison for molecular isomers, enabling reproducible 3D and 2D visualizations. The work included implementing robust data pipelines, modular plotting enhancements, and baseline integration for cross-method validation, addressing both feature development and data alignment issues. By leveraging Python, Jupyter Notebooks, and scientific computing techniques, Peyton’s contributions improved data integrity, streamlined research workflows, and provided a scalable foundation for ongoing computational physics investigations.
Overall Statistics
Feature vs Bugs
80%Features
Repository Contributions
9Total
Bugs
1
Commits
9
Features
4
Lines of code
194,062
Activity Months4
Your Network
14 people
Work History
May 2025
5 Commits • 1 Features
May 1, 2025In May 2025, delivered key vibronic coupling visualization and data alignment improvements in FoleyLab/data_repository, providing robust lambda=0 baseline integration and cross-method comparisons against field strengths. These updates enhance model validation, data integrity, and reproducibility, enabling faster research decisions and stronger scientific narratives for upcoming publications.
5 Commits • 1 Features
May 1, 2025In May 2025, delivered key vibronic coupling visualization and data alignment improvements in FoleyLab/data_repository, providing robust lambda=0 baseline integration and cross-method comparisons against field strengths. These updates enhance model validation, data integrity, and reproducibility, enabling faster research decisions and stronger scientific narratives for upcoming publications.
May 2025
April 2025
1 Commits • 1 Features
Apr 1, 2025April 2025 monthly summary for FoleyLab/data_repository: Delivered vibronic coupling analysis tooling for MgH, establishing end-to-end data analysis and visualization capabilities. Implemented scripts to compute and plot Franck-Condon and Huang–Rhys factors, with robust data loading/processing from JSON to support calculations. The feature was committed under 56ba233cb4794402932edf352a7e4ca299441c15 ("added data for vibronic coupling"), laying the groundwork for scalable, reproducible vibronic analyses and enhancing researchers' ability to quantify electronic–vibrational interactions.
April 2025
1 Commits • 1 Features
Apr 1, 2025April 2025 monthly summary for FoleyLab/data_repository: Delivered vibronic coupling analysis tooling for MgH, establishing end-to-end data analysis and visualization capabilities. Implemented scripts to compute and plot Franck-Condon and Huang–Rhys factors, with robust data loading/processing from JSON to support calculations. The feature was committed under 56ba233cb4794402932edf352a7e4ca299441c15 ("added data for vibronic coupling"), laying the groundwork for scalable, reproducible vibronic analyses and enhancing researchers' ability to quantify electronic–vibrational interactions.
February 2025
1 Commits • 1 Features
Feb 1, 2025February 2025 monthly summary for FoleyLab/data_repository focusing on feature delivery and energy landscape visualization for Bromonitrobenzene isomers.
1 Commits • 1 Features
Feb 1, 2025February 2025 monthly summary for FoleyLab/data_repository focusing on feature delivery and energy landscape visualization for Bromonitrobenzene isomers.
February 2025
January 2025
2 Commits • 1 Features
Jan 1, 2025Concise monthly summary for FoleyLab/data_repository — 2025-01. Delivered initial energy data support and visualization for meta and ortho configurations, enabling data-driven energy comparisons and faster decision-making. Implemented data ingestion for new energy data files, added a Jupyter notebook to read data, parse angles and energies, and generate 3D scatter plots and 2D heatmaps. Created a script to extract SCF energies from quantum chemistry outputs and extended plotting to compare energy differences between ortho and meta configurations with separate data loading and clearer variable naming. This work reduces manual data wrangling, improves traceability, and sets the stage for an automated energy-difference dashboard. No major bugs reported this month. Technologies demonstrated: Python, Jupyter notebooks, data parsing, energy extraction scripts, and advanced plotting (3D scatter, 2D heatmaps).
January 2025
2 Commits • 1 Features
Jan 1, 2025Concise monthly summary for FoleyLab/data_repository — 2025-01. Delivered initial energy data support and visualization for meta and ortho configurations, enabling data-driven energy comparisons and faster decision-making. Implemented data ingestion for new energy data files, added a Jupyter notebook to read data, parse angles and energies, and generate 3D scatter plots and 2D heatmaps. Created a script to extract SCF energies from quantum chemistry outputs and extended plotting to compare energy differences between ortho and meta configurations with separate data loading and clearer variable naming. This work reduces manual data wrangling, improves traceability, and sets the stage for an automated energy-difference dashboard. No major bugs reported this month. Technologies demonstrated: Python, Jupyter notebooks, data parsing, energy extraction scripts, and advanced plotting (3D scatter, 2D heatmaps).
Activity
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Quality Metrics
Correctness80.0%
Maintainability80.0%
Architecture77.8%
Performance68.8%
AI Usage20.0%
Skills & Technologies
Programming Languages
JSONJupyter NotebookPythonpython
Technical Skills
Computational PhysicsData AnalysisData VisualizationJupyter NotebookJupyter NotebooksMatplotlibNumerical MethodsPlotlyPlottingPythonPython ScriptingQuantum ChemistryScientific Computing
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