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marisaschneider75-commits

PROFILE

Marisaschneider75-commits

Worked on stabilizing the tblite TDDFPT OECORR neighbor list workflow within the cp2k/cp2k repository, addressing a crash that previously disrupted TDDFPT OECORR calculations. Applied expertise in Fortran programming and numerical methods to identify and resolve the underlying issue, which improved the reliability and stability of scientific computing simulations. The solution, co-authored with another contributor, reduced the risk of workflow interruptions and enabled longer, more dependable computational runs. This work demonstrated a focused approach to debugging and patch delivery, emphasizing careful analysis and targeted fixes to enhance the robustness of complex scientific software used in computational chemistry research.

Overall Statistics

Feature vs Bugs

0%Features

Repository Contributions

1Total
Bugs
1
Commits
1
Features
0
Lines of code
73
Activity Months1

Work History

May 2026

1 Commits

May 1, 2026

May 2026: Stabilized the tblite TDDFPT OECORR neighbor list workflow in cp2k/cp2k by fixing a crash, improving stability and reliability of TDDFPT OECORR calculations. The fix (commit d8760e491c51c755754fb7ca9310da2821f76c66) was co-authored with Thomas D. Kuehne and linked to issue #5281, reducing crash risk and enabling longer, more dependable simulations.

Activity

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Quality Metrics

Correctness100.0%
Maintainability80.0%
Architecture80.0%
Performance80.0%
AI Usage20.0%

Skills & Technologies

Programming Languages

Fortran

Technical Skills

Fortran programmingnumerical methodsscientific computing

Repositories Contributed To

1 repo

Overview of all repositories you've contributed to across your timeline

cp2k/cp2k

May 2026 May 2026
1 Month active

Languages Used

Fortran

Technical Skills

Fortran programmingnumerical methodsscientific computing