SCM-NV/PLAMS
Feb 2025 – Mar 2025
2 Months active
Languages Used
RSTJSONJupyter NotebookMarkdownPythonreStructuredText
Technical Skills
DocumentationCode RemovalComputational ChemistryData VisualizationExample CodeExample Creation
Pier Philipsen
PROFILE
Pier Philipsen
Philip Se worked on the SCM-NV/PLAMS repository, focusing on enhancing computational chemistry workflows and documentation. Over two months, he transitioned key energy calculation scripts into Jupyter Notebooks, improving reproducibility and onboarding for users. His work included notebookifying energy surface scans, spin-state exploration, and energy decomposition analysis, integrating Python scripting and data visualization to clarify complex workflows. He also updated documentation for workflows like ExcitationsWorkflow and SellaTransitionStateSearch, ensuring alignment with the underlying data model. By emphasizing technical writing, example development, and compatibility updates, Philip delivered features that lowered barriers for new users and improved the maintainability of scientific computing resources.
Overall Statistics
Feature vs Bugs
100%Features
Repository Contributions
21Total
Bugs
0
Commits
21
Features
9
Lines of code
4,160
Activity Months2
Your Network
27 people
Work History
March 2025
20 Commits • 8 Features
Mar 1, 2025During March 2025, SCM-NV/PLAMS delivered a focused push to notebookify key energy-related workflows, improving reproducibility, onboarding, and research productivity. Key features delivered include notebookized demonstrations for energy surface scans and spin-state exploration (UseLowestEnergy with Hybrid/ADF), a notebook version of the ReorganizationEnergy workflow, an ADFFragment notebook with energy decomposition analysis (EDA) and Nuclear Orbital Crystal Valence (NOCV) placeholders, notebookized NumGrad/NumHess workflows with updated docs, and a M3GNet notebook with updated running instructions. These efforts were complemented by targeted documentation improvements and compatibility updates to support newer PLAMS versions. The work reduces the barrier to reproducing energy calculations, accelerates experimentation, and demonstrates end-to-end capabilities from scripting to notebook-based tutorials. Technologies demonstrated include Jupyter notebooks, Python scripting, energy decomposition analysis (EDA/NOCV), Hessian computation, and ML-potential integration (M3GNet).
20 Commits • 8 Features
Mar 1, 2025During March 2025, SCM-NV/PLAMS delivered a focused push to notebookify key energy-related workflows, improving reproducibility, onboarding, and research productivity. Key features delivered include notebookized demonstrations for energy surface scans and spin-state exploration (UseLowestEnergy with Hybrid/ADF), a notebook version of the ReorganizationEnergy workflow, an ADFFragment notebook with energy decomposition analysis (EDA) and Nuclear Orbital Crystal Valence (NOCV) placeholders, notebookized NumGrad/NumHess workflows with updated docs, and a M3GNet notebook with updated running instructions. These efforts were complemented by targeted documentation improvements and compatibility updates to support newer PLAMS versions. The work reduces the barrier to reproducing energy calculations, accelerates experimentation, and demonstrates end-to-end capabilities from scripting to notebook-based tutorials. Technologies demonstrated include Jupyter notebooks, Python scripting, energy decomposition analysis (EDA/NOCV), Hessian computation, and ML-potential integration (M3GNet).
March 2025
February 2025
1 Commits • 1 Features
Feb 1, 2025February 2025 monthly summary for SCM-NV/PLAMS: Key feature delivered was a documentation clarification in the ExcitationsWorkflow. This change replaces 'out database' with 'our database' to improve clarity and accuracy of the text describing the database of structures. The update is implemented as a single commit in the PLAMS repository (c82576fed06c4b72531086bf09f266f713b1c230, message: 'Fix type:SO--'). No major bugs fixed this month. Overall impact: improved documentation quality, faster onboarding, and reduced potential for user confusion; aligns docs with the underlying data model. Technologies/skills demonstrated: technical writing clarity, version control discipline, ownership of documentation quality and impact analysis.
February 2025
1 Commits • 1 Features
Feb 1, 2025February 2025 monthly summary for SCM-NV/PLAMS: Key feature delivered was a documentation clarification in the ExcitationsWorkflow. This change replaces 'out database' with 'our database' to improve clarity and accuracy of the text describing the database of structures. The update is implemented as a single commit in the PLAMS repository (c82576fed06c4b72531086bf09f266f713b1c230, message: 'Fix type:SO--'). No major bugs fixed this month. Overall impact: improved documentation quality, faster onboarding, and reduced potential for user confusion; aligns docs with the underlying data model. Technologies/skills demonstrated: technical writing clarity, version control discipline, ownership of documentation quality and impact analysis.
Activity
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Quality Metrics
Correctness95.8%
Maintainability94.8%
Architecture92.4%
Performance90.4%
AI Usage20.0%
Skills & Technologies
Programming Languages
JSONJupyter NotebookMarkdownPythonRSTreStructuredText
Technical Skills
Code RemovalComputational ChemistryData VisualizationDocumentationExample CodeExample CreationExample DevelopmentExample GenerationExample ScriptingFull Stack DevelopmentJupyter NotebookJupyter NotebooksParallel ComputingPythonPython Scripting
Repositories Contributed To
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