SCM-NV/PLAMS
Jan 2025 – Mar 2025
3 Months active
Languages Used
Python
Technical Skills
Code FormattingCode RefactoringData VisualizationPython ScriptingReadability ImprovementScientific Computing
Nestor Aguirre
PROFILE
Nestor Aguirre
During a three-month period, Aguirre enhanced the SCM-NV/PLAMS repository by developing and refining core scientific computing features in Python. He implemented advanced band structure and phonon visualization tools, including LaTeX-compatible labeling and flexible path source selection, to improve the clarity and consistency of materials analysis. Aguirre also introduced automated extraction and plotting of phonon density of states and thermodynamic properties, integrating these workflows with AMSResults for streamlined data handling. His work included robust bug fixes for data validation and single-atom input handling, as well as code formatting and refactoring, demonstrating depth in data processing, NumPy, and scientific testing practices.
Overall Statistics
Feature vs Bugs
67%Features
Repository Contributions
11Total
Bugs
2
Commits
11
Features
4
Lines of code
625
Activity Months3
Your Network
27 people
Work History
March 2025
5 Commits • 1 Features
Mar 1, 2025March 2025 monthly summary for SCM-NV/PLAMS: Focused on delivering core phonon analysis capabilities and hardening data handling. Key outcomes include a new Phonon DOS extraction and thermodynamic properties plotting workflow integrated with AMSResults, plus robustness fixes for AMSResults when handling single-atom inputs and label validation. These efforts improve data integrity, enable deeper materials insight, and reduce manual validation time.
5 Commits • 1 Features
Mar 1, 2025March 2025 monthly summary for SCM-NV/PLAMS: Focused on delivering core phonon analysis capabilities and hardening data handling. Key outcomes include a new Phonon DOS extraction and thermodynamic properties plotting workflow integrated with AMSResults, plus robustness fixes for AMSResults when handling single-atom inputs and label validation. These efforts improve data integrity, enable deeper materials insight, and reduce manual validation time.
March 2025
February 2025
3 Commits • 2 Features
Feb 1, 2025February 2025 SCM-NV/PLAMS monthly summary: Delivered core analytical visualization and data retrieval capabilities to accelerate material research and improve result reproducibility. Implemented phonon band structure plotting, enabling direct visualization of phonon dispersions from PLAMS results. Added Raman intensities and spectra retrieval, including a refactored IR spectrum path to support both IR and Raman calculations. Included tests, documentation updates, and Python 3.8 formatting compatibility improvements. These changes extend cross-engine calculation support, enhance CI reliability, and improve maintainability.
February 2025
3 Commits • 2 Features
Feb 1, 2025February 2025 SCM-NV/PLAMS monthly summary: Delivered core analytical visualization and data retrieval capabilities to accelerate material research and improve result reproducibility. Implemented phonon band structure plotting, enabling direct visualization of phonon dispersions from PLAMS results. Added Raman intensities and spectra retrieval, including a refactored IR spectrum path to support both IR and Raman calculations. Included tests, documentation updates, and Python 3.8 formatting compatibility improvements. These changes extend cross-engine calculation support, enhance CI reliability, and improve maintainability.
January 2025
3 Commits • 1 Features
Jan 1, 2025January 2025 monthly summary for SCM-NV/PLAMS. Key features delivered include Band Structure Visualization Enhancements: added path_source parameter to the plotting function, corrected label handling for seekpath, and standardized special point representations across kpath/seekpath with LaTeX-compatible labeling to improve visualization consistency. Major bug fix: Code Formatting Cleanups in PLAMS repository—cosmetic formatting improvements (spacing around exponentiation operators in temperatures and viscosity calculations) that do not affect functionality. Overall impact: improved visualization accuracy and consistency for band structure analyses, reduced ambiguity when comparing path sources, and increased code maintainability. Technologies/skills demonstrated: Python plotting, path source management, LaTeX labeling, code formatting standards, and diligent version control.
3 Commits • 1 Features
Jan 1, 2025January 2025 monthly summary for SCM-NV/PLAMS. Key features delivered include Band Structure Visualization Enhancements: added path_source parameter to the plotting function, corrected label handling for seekpath, and standardized special point representations across kpath/seekpath with LaTeX-compatible labeling to improve visualization consistency. Major bug fix: Code Formatting Cleanups in PLAMS repository—cosmetic formatting improvements (spacing around exponentiation operators in temperatures and viscosity calculations) that do not affect functionality. Overall impact: improved visualization accuracy and consistency for band structure analyses, reduced ambiguity when comparing path sources, and increased code maintainability. Technologies/skills demonstrated: Python plotting, path source management, LaTeX labeling, code formatting standards, and diligent version control.
January 2025
Activity
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Quality Metrics
Correctness91.8%
Maintainability91.8%
Architecture84.6%
Performance78.2%
AI Usage20.0%
Skills & Technologies
Programming Languages
Python
Technical Skills
API DevelopmentBug FixingCode FormattingCode RefactoringData HandlingData ProcessingData ValidationData VisualizationNumPyPythonPython ScriptingReadability ImprovementScientific ComputingTestingUnit Testing
Repositories Contributed To
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