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
Over a two-month period, contributed to the SCM-NV/PLAMS repository by developing and notebookifying a suite of computational chemistry workflows, focusing on energy surface scans, spin-state exploration, and energy decomposition analysis. Leveraged Python and Jupyter Notebooks to transition existing scripts into interactive, reproducible tutorials, enhancing onboarding and research productivity. Improved documentation clarity, including targeted updates to workflow descriptions and example outputs, and ensured compatibility with evolving PLAMS versions. Demonstrated technical writing, scripting, and data visualization skills while delivering nine new features without introducing or fixing bugs. The work emphasized maintainability, user understanding, and seamless integration of scientific computing tools and examples.
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
28 peopleSame Organization
@scm.com13
Nestor AguirreMember
Giulio BenediniMember
Rosa BuloMember
Wei-Lin ChenMember
CuadradoBenaventMember
Franco EgidiMember
Mirko FranchiniMember
Matti HellströmMember
David Ormrod MorleyMember
Shared Repositories
15
Nestor AguirreMember
Giulio BenediniMember
Rosa BuloMember
Wei-Lin ChenMember
CuadradoBenaventMember
Franco EgidiMember
Mirko FranchiniMember
Matti HellströmMember
Nestor AguirreMember
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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