cp2k/cp2k
Dec 2024 – Feb 2026
4 Months active
Languages Used
UnknownFortranMarkdown
Technical Skills
Regression TestingTestingCode RefactoringDocumentationTechnical Writingnumerical methods
Max Graml
PROFILE
Max Graml
Maximilian Graml contributed to the cp2k/cp2k repository by enhancing the reliability and clarity of scientific computing workflows over four months. He improved the accuracy of BSE spectrum tests and stabilized 3-center integral computations by refining numerical methods and leveraging parallel programming in Fortran. Maximilian also refactored documentation and output messaging, clarifying GW band-structure guidance and spectrum file examples using Markdown and technical writing skills. His targeted bug fixes and documentation updates reduced user confusion, improved reproducibility, and ensured more reliable CI signals. The depth of his work reflects a strong focus on maintainability, user onboarding, and robust distributed computation.
Overall Statistics
Feature vs Bugs
40%Features
Repository Contributions
6Total
Bugs
3
Commits
6
Features
2
Lines of code
167
Activity Months4
Your Network
50 peopleSame Organization
@physik.uni-regensburg.de2
RemiPasquierMember
Štěpán MarekMember
Shared Repositories
48
Work History
February 2026
1 Commits
Feb 1, 2026February 2026 highlights: Delivered a targeted bug fix for 3-center integral computations in cp2k/cp2k by implementing blocksize-aware bounds to exploit sparsity and enforcing distance-based gating so computations only run when within valid limits. This refactor improves accuracy and performance across distributed runs and stabilizes results across MPI/memory-per-proc configurations.
1 Commits
Feb 1, 2026February 2026 highlights: Delivered a targeted bug fix for 3-center integral computations in cp2k/cp2k by implementing blocksize-aware bounds to exploit sparsity and enforcing distance-based gating so computations only run when within valid limits. This refactor improves accuracy and performance across distributed runs and stabilizes results across MPI/memory-per-proc configurations.
February 2026
October 2025
1 Commits
Oct 1, 2025This month focused on documentation accuracy for BSE in the cp2k/cp2k repository. Delivered precise corrections to the H2 example and added an ABBA matrix normalization explanation, ensuring readers obtain correct excitation properties and a clear understanding of normalization. This aligns docs with the current implementation, improving reproducibility and reducing potential user confusion. Commit: b5558c7a5305f870c8412a8d769807367ebc0b75.
October 2025
1 Commits
Oct 1, 2025This month focused on documentation accuracy for BSE in the cp2k/cp2k repository. Delivered precise corrections to the H2 example and added an ABBA matrix normalization explanation, ensuring readers obtain correct excitation properties and a clear understanding of normalization. This aligns docs with the current implementation, improving reproducibility and reducing potential user confusion. Commit: b5558c7a5305f870c8412a8d769807367ebc0b75.
January 2025
3 Commits • 2 Features
Jan 1, 2025January 2025 monthly summary for the cp2k/cp2k repository focused on GW band-structure documentation improvements and spectrum output messaging enhancements. Key docs work and user-facing refinements were completed to align with the latest repository structure and guidance for GW workflows, enabling clearer, more actionable guidance for users performing GW calculations.
3 Commits • 2 Features
Jan 1, 2025January 2025 monthly summary for the cp2k/cp2k repository focused on GW band-structure documentation improvements and spectrum output messaging enhancements. Key docs work and user-facing refinements were completed to align with the latest repository structure and guidance for GW workflows, enabling clearer, more actionable guidance for users performing GW calculations.
January 2025
December 2024
1 Commits
Dec 1, 2024December 2024 – cp2k/cp2k: Focused on stabilizing the BSE spectrum test by adjusting the tolerance to reflect the true spectrum calculation. The correction reduces flaky tests and aligns test expectations with the implementation, resulting in a more reliable CI signal and smoother validation of related physics modules.
December 2024
1 Commits
Dec 1, 2024December 2024 – cp2k/cp2k: Focused on stabilizing the BSE spectrum test by adjusting the tolerance to reflect the true spectrum calculation. The correction reduces flaky tests and aligns test expectations with the implementation, resulting in a more reliable CI signal and smoother validation of related physics modules.
Activity
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Quality Metrics
Correctness96.6%
Maintainability96.6%
Architecture93.4%
Performance90.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
FortranMarkdownUnknown
Technical Skills
Code RefactoringDocumentationRegression TestingTechnical WritingTestingnumerical methodsparallel programmingscientific computing
Repositories Contributed To
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