sabia-group/How-Tos
Feb 2025 – Oct 2025
2 Months active
Languages Used
INIJupyter NotebookMarkdownNonePythonXYZYAMLreStructuredText
Technical Skills
ASEBug FixingCode CommentingCode RefactoringComputational PhysicsData Visualization
Zekun Lou
PROFILE
Zekun Lou
Contributed to the sabia-group/How-Tos repository by developing and refining end-to-end phonon analysis workflows for computational materials science. Leveraging Python, Phonopy, and ASE, the work included building Python scripts and Jupyter Notebooks that guide users through phonon calculations, force evaluations, and band structure plotting. Enhanced the usability and reproducibility of these workflows by updating simulation inputs, integrating OVITO-based visualizations, and improving documentation clarity and rendering stability. Addressed technical challenges such as environment setup and terminology consistency, while also implementing bug fixes and code refactoring. The contributions accelerated onboarding and enabled robust, reproducible phonon analyses for research teams.
Overall Statistics
Feature vs Bugs
71%Features
Repository Contributions
10Total
Bugs
2
Commits
10
Features
5
Lines of code
29,170
Activity Months2
Your Network
11 peopleSame Organization
@mpsd.mpg.de5
Shared Repositories
6
Work History
October 2025
4 Commits • 2 Features
Oct 1, 2025October 2025 monthly wrap-up for sabia-group/How-Tos. Delivered end-to-end phonon workflow resources and tooling, enabling researchers to reproduce phonon calculations with Phonopy and a committee of MACE models. Improved documentation quality with refactoring and grammar fixes, and stabilized the JupyterNotebook experience by addressing code rendering in notebooks.
4 Commits • 2 Features
Oct 1, 2025October 2025 monthly wrap-up for sabia-group/How-Tos. Delivered end-to-end phonon workflow resources and tooling, enabling researchers to reproduce phonon calculations with Phonopy and a committee of MACE models. Improved documentation quality with refactoring and grammar fixes, and stabilized the JupyterNotebook experience by addressing code rendering in notebooks.
October 2025
February 2025
6 Commits • 3 Features
Feb 1, 2025February 2025 monthly summary for sabia-group/How-Tos: Delivered end-to-end enhancements for phonon analysis workflow, improving usability, visualization, and documentation quality. The work accelerates research cycles by clarifying Phonopy usage with Python scripts, enabling mode analyses through updated inputs, adding OVITO-based visualizations, and strengthening docs with rendering stability fixes and consistent terminology.
February 2025
6 Commits • 3 Features
Feb 1, 2025February 2025 monthly summary for sabia-group/How-Tos: Delivered end-to-end enhancements for phonon analysis workflow, improving usability, visualization, and documentation quality. The work accelerates research cycles by clarifying Phonopy usage with Python scripts, enabling mode analyses through updated inputs, adding OVITO-based visualizations, and strengthening docs with rendering stability fixes and consistent terminology.
Activity
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Quality Metrics
Correctness85.0%
Maintainability87.0%
Architecture81.0%
Performance72.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
INIJupyter NotebookMarkdownNonePythonShellXYZYAMLreStructuredText
Technical Skills
ASEASE (Atomic Simulation Environment)Bug FixingCode CommentingCode RefactoringCommand-line InterfaceCommand-line Interface (CLI) DevelopmentComputational PhysicsDFTData VisualizationDocumentationEnvironment SetupFHI-aimsJupyter NotebooksMACE
Repositories Contributed To
Overview of all repositories you've contributed to across your timeline