FoleyLab/data_repository
Jan 2025 – Jan 2025
1 Month active
Languages Used
JSONPython
Technical Skills
CASSCF CalculationsCavity Quantum ElectrodynamicsComputational ChemistryData AnalysisData ManagementElectronic Structure Theory
Kenny
PROFILE
Kenny
Developed a dedicated LiH QED-CASSCF workflow and results analysis tooling in the FoleyLab/data_repository, focusing on computational chemistry and quantum electrodynamics applications. Designed a timing-enabled Python workflow with a new directory structure to streamline CASCI/CASSCF calculations and facilitate reproducible research. Enhanced data analysis by implementing Jupyter notebooks for parsing results, plotting potential energy surfaces, and computing energy differences. Made targeted adjustments to cavity options in a QED-FCI script to improve computational stability and accuracy. Leveraged Python scripting and scientific computing skills to accelerate research cycles and expand the team’s ability to assess energy landscapes in quantum chemistry contexts.
Overall Statistics
Feature vs Bugs
100%Features
Repository Contributions
2Total
Bugs
0
Commits
2
Features
1
Lines of code
1,500,532
Activity Months1
Your Network
24 peopleSame Organization
@charlotte.edu10
Work History
January 2025
2 Commits • 1 Features
Jan 1, 2025January 2025 performance summary: Delivered a dedicated LiH QED-CASSCF workflow and results analysis tooling in FoleyLab/data_repository, enabling streamlined computation, parsing, and visualization of CASCI/CASSCF results and PES plotting. Implemented a timing-enabled Python workflow with a new directory structure and results analysis tooling, plus minor adjustments to cavity options in a QED-FCI script to improve stability. These deliverables accelerate research cycles, improve result reproducibility, and expand the team's capability to assess energy differences and potential energy surfaces for LiH in a QED context.
2 Commits • 1 Features
Jan 1, 2025January 2025 performance summary: Delivered a dedicated LiH QED-CASSCF workflow and results analysis tooling in FoleyLab/data_repository, enabling streamlined computation, parsing, and visualization of CASCI/CASSCF results and PES plotting. Implemented a timing-enabled Python workflow with a new directory structure and results analysis tooling, plus minor adjustments to cavity options in a QED-FCI script to improve stability. These deliverables accelerate research cycles, improve result reproducibility, and expand the team's capability to assess energy differences and potential energy surfaces for LiH in a QED context.
January 2025
Activity
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Quality Metrics
Correctness90.0%
Maintainability90.0%
Architecture90.0%
Performance80.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
JSONPython
Technical Skills
CASSCF CalculationsCavity Quantum ElectrodynamicsComputational ChemistryData AnalysisData ManagementElectronic Structure TheoryJupyter NotebooksPython ScriptingQuantum ChemistryScientific Computing
Repositories Contributed To
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