cp2k/cp2k
Jan 2026 – Feb 2026
2 Months active
Languages Used
Fortran
Technical Skills
Fortran programmingnumerical methodsparallel computingscientific computingparallel programming
Frederick Stein
PROFILE
Frederick Stein
Worked on the cp2k/cp2k repository, delivering three features over two months focused on enhancing reliability and scalability in quantum-chemical simulations. Applied Fortran programming, numerical methods, and parallel computing to improve warning messages for Hartree-Fock cutoff radii, providing explicit values to prevent misinterpretation and unphysical results. Optimized Electron Repulsion Integral computation in the Active Space module by refining core usage and synchronization, increasing throughput for large systems. Further enhanced the RPA module by generalizing integration group determination and standardizing memory usage, resulting in more predictable resource consumption and stable workflows. No bugs were fixed during this period, emphasizing feature development.
Overall Statistics
Feature vs Bugs
100%Features
Repository Contributions
3Total
Bugs
0
Commits
3
Features
3
Lines of code
62
Activity Months2
Your Network
58 peopleSame Organization
@hzdr.de5
Work History
February 2026
1 Commits • 1 Features
Feb 1, 2026February 2026: Delivered enhancements to the RPA module in cp2k/cp2k that generalize integration group determination and stabilize memory usage across calculations. The changes reduce variability in resource consumption and enable more scalable, reliable RPA workflows. Commit f02ad998b062e6a696b7480b43e7366ef041158d implements these improvements, consolidating the approach to integration group selection and max memory usage.
1 Commits • 1 Features
Feb 1, 2026February 2026: Delivered enhancements to the RPA module in cp2k/cp2k that generalize integration group determination and stabilize memory usage across calculations. The changes reduce variability in resource consumption and enable more scalable, reliable RPA workflows. Commit f02ad998b062e6a696b7480b43e7366ef041158d implements these improvements, consolidating the approach to integration group selection and max memory usage.
February 2026
January 2026
2 Commits • 2 Features
Jan 1, 2026January 2026 monthly summary for cp2k/cp2k focusing on reliability and parallel performance. Delivered two major enhancements: improved warning messages for Hartree-Fock cutoff radii and optimized ERI computation in the Active Space module with per-subgroup core usage and synchronization. These changes increase numerical stability, scalability, and resource efficiency for large quantum-chemical calculations, contributing to faster, more reliable simulations and better developer experience.
January 2026
2 Commits • 2 Features
Jan 1, 2026January 2026 monthly summary for cp2k/cp2k focusing on reliability and parallel performance. Delivered two major enhancements: improved warning messages for Hartree-Fock cutoff radii and optimized ERI computation in the Active Space module with per-subgroup core usage and synchronization. These changes increase numerical stability, scalability, and resource efficiency for large quantum-chemical calculations, contributing to faster, more reliable simulations and better developer experience.
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Quality Metrics
Correctness86.6%
Maintainability80.0%
Architecture80.0%
Performance80.0%
AI Usage26.6%
Skills & Technologies
Programming Languages
Fortran
Technical Skills
Fortran programmingnumerical methodsparallel computingparallel programmingscientific computing
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