cp2k/cp2k
Oct 2024 – Oct 2025
5 Months active
Languages Used
FortranShellC++
Technical Skills
Configuration ManagementFortran ProgrammingHigh-Performance ComputingNumerical ComputingAb Initio MethodsCode Configuration
Frederick Stein
PROFILE
Frederick Stein
Contributed to the cp2k/cp2k repository by developing and refining features that enhance computational chemistry workflows, focusing on performance, reliability, and maintainability. Addressed complex numerical and memory management challenges in Fortran and C++, including optimizing device call integration for GPU computing and improving test coverage for quantum chemistry methods. Refactored code for GCC8 compatibility, corrected dispersion energy calculations, and streamlined memory handling for charge density arrays. Enhanced documentation and citation accuracy to support research reproducibility. The work emphasized configuration management, code clarity, and regression testing, resulting in a more robust, scalable, and maintainable codebase for high-performance scientific simulations.
Overall Statistics
Feature vs Bugs
50%Features
Repository Contributions
11Total
Bugs
4
Commits
11
Features
4
Lines of code
904
Activity Months5
Your Network
53 peopleWork History
October 2025
1 Commits • 1 Features
Oct 1, 2025October 2025 performance-focused month for cp2k/cp2k. Delivered significant performance optimizations by increasing registers for device call integration and enabling higher-order expansions (lp <= 3). Adjusted test tolerances to reflect improved stability. The work was delivered via a focused code merge that consolidates device call pathways for better runtime efficiency and scalability across simulations.
1 Commits • 1 Features
Oct 1, 2025October 2025 performance-focused month for cp2k/cp2k. Delivered significant performance optimizations by increasing registers for device call integration and enabling higher-order expansions (lp <= 3). Adjusted test tolerances to reflect improved stability. The work was delivered via a focused code merge that consolidates device call pathways for better runtime efficiency and scalability across simulations.
October 2025
August 2025
4 Commits • 1 Features
Aug 1, 2025August 2025 summary for cp2k/cp2k: Focused on improving research reference accuracy and code maintainability. Delivered targeted features and fixes that reduce risk and improve performance indicators in future runs.
August 2025
4 Commits • 1 Features
Aug 1, 2025August 2025 summary for cp2k/cp2k: Focused on improving research reference accuracy and code maintainability. Delivered targeted features and fixes that reduce risk and improve performance indicators in future runs.
May 2025
1 Commits
May 1, 2025Month: 2025-05 — cp2k/cp2k. Delivered a critical GCP dispersion energy bug fix and refactor, with test enhancements. The work focused on correcting the GCP dispersion energy calculation and its summation, refactoring qs_gcp_method.F for clarity and efficiency, and expanding regression coverage.
1 Commits
May 1, 2025Month: 2025-05 — cp2k/cp2k. Delivered a critical GCP dispersion energy bug fix and refactor, with test enhancements. The work focused on correcting the GCP dispersion energy calculation and its summation, refactoring qs_gcp_method.F for clarity and efficiency, and expanding regression coverage.
May 2025
January 2025
3 Commits • 1 Features
Jan 1, 2025January 2025 monthly work summary for cp2k/cp2k focusing on reliability, documentation quality, and test coverage for GW and hybrid functional configurations.
January 2025
3 Commits • 1 Features
Jan 1, 2025January 2025 monthly work summary for cp2k/cp2k focusing on reliability, documentation quality, and test coverage for GW and hybrid functional configurations.
October 2024
2 Commits • 1 Features
Oct 1, 2024October 2024 monthly summary for cp2k/cp2k: Focused on portability, correctness, and test coverage improvements. Implemented GCC8-compatible complex-number arithmetic and expanded the test suite to cover regtest-double-hybrid-stress-laplace to improve regression detection and reliability.
2 Commits • 1 Features
Oct 1, 2024October 2024 monthly summary for cp2k/cp2k: Focused on portability, correctness, and test coverage improvements. Implemented GCC8-compatible complex-number arithmetic and expanded the test suite to cover regtest-double-hybrid-stress-laplace to improve regression detection and reliability.
October 2024
Activity
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Quality Metrics
Correctness90.0%
Maintainability89.0%
Architecture87.2%
Performance82.8%
AI Usage20.0%
Skills & Technologies
Programming Languages
C++FortranShell
Technical Skills
Ab Initio MethodsCUDA/HIPCode ConfigurationCode CorrectionCode RefactoringComputational ChemistryConfiguration ManagementDead Code EliminationDensity Functional TheoryDocumentationDocumentation UpdateFortran ProgrammingGPU ComputingGW ApproximationHigh-Performance Computing
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