lab-cosmo/pet-mad
Mar 2025 – Mar 2025
1 Month active
Languages Used
BashMarkdownPython
Technical Skills
ASE (Atomic Simulation Environment)DocumentationPackage Management (pip)Python Scripting
bananenpampe
PROFILE
Bananenpampe
Worked on the lab-cosmo/pet-mad repository to enhance its documentation, focusing on enabling PET-MAD’s integration with ASE and empirical dispersion corrections. Updated the README to provide clear installation guidance for torch-dftd and included a Python code snippet demonstrating how to combine PET-MAD with D3 dispersion calculators. This work emphasized documentation best practices and Python scripting, aiming to streamline onboarding and improve reproducibility for users adopting PET-MAD in ASE-based workflows. By clarifying setup steps and practical usage, the update reduced friction for new users and supported more reliable, dispersion-corrected calculations in computational chemistry research environments using Bash and Python.
Overall Statistics
Feature vs Bugs
100%Features
Repository Contributions
1Total
Bugs
0
Commits
1
Features
1
Lines of code
30
Activity Months1
Your Network
13 peopleShared Repositories
13
Work History
March 2025
1 Commits • 1 Features
Mar 1, 2025March 2025 monthly summary for lab-cosmo/pet-mad. Key feature delivered: PET-MAD documentation updated to enable usage with ASE and empirical dispersion corrections, including installation guidance for torch-dftd and a Python snippet that demonstrates combining PET-MAD with D3 dispersion calculators. No major bugs reported this month. Overall impact: improves onboarding, reproducibility, and practical adoption of PET-MAD in ASE-based workflows, accelerating scientific experiments and reliable dispersion-corrected calculations. Technologies and skills demonstrated: documentation best practices, Python snippet creation, ASE/dispersions workflows integration concepts, and familiarity with torch-dftd and D3 calculators.
1 Commits • 1 Features
Mar 1, 2025March 2025 monthly summary for lab-cosmo/pet-mad. Key feature delivered: PET-MAD documentation updated to enable usage with ASE and empirical dispersion corrections, including installation guidance for torch-dftd and a Python snippet that demonstrates combining PET-MAD with D3 dispersion calculators. No major bugs reported this month. Overall impact: improves onboarding, reproducibility, and practical adoption of PET-MAD in ASE-based workflows, accelerating scientific experiments and reliable dispersion-corrected calculations. Technologies and skills demonstrated: documentation best practices, Python snippet creation, ASE/dispersions workflows integration concepts, and familiarity with torch-dftd and D3 calculators.
March 2025
Activity
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Quality Metrics
Correctness100.0%
Maintainability100.0%
Architecture100.0%
Performance100.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
BashMarkdownPython
Technical Skills
ASE (Atomic Simulation Environment)DocumentationPackage Management (pip)Python Scripting
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