cp2k/cp2k
Jan 2025 – Mar 2026
5 Months active
Languages Used
FortranShell
Technical Skills
Code RefactoringComputational PhysicsFortran ProgrammingHigh-Performance ComputingInput File ParsingMatrix Operations
Stepan Marek
PROFILE
Stepan Marek
Contributed to the cp2k/cp2k repository by developing and refining features for quantum chemistry and molecular dynamics workflows, with a focus on Real-Time Bethe-Salpeter Equation (RTBSE) and related modules. Leveraged Fortran and Shell scripting to implement Padé refinement for Fourier Transforms, integrate the GreenX analytic continuation library, and enhance matrix operations and k-point transformations for improved computational efficiency. Addressed usability by redesigning input structures and improving output readability for RTBSE calculations. Emphasized code maintainability through targeted refactoring, robust validation, and expanded testing, resulting in more reliable, configurable, and user-friendly scientific computing tools for high-performance environments.
Overall Statistics
Feature vs Bugs
89%Features
Repository Contributions
9Total
Bugs
1
Commits
9
Features
8
Lines of code
10,232
Activity Months5
Your Network
53 peopleWork History
March 2026
1 Commits • 1 Features
Mar 1, 2026March 2026: Delivered RTBSE Output Readability Enhancement for cp2k/cp2k, improving the readability and structure of RTBSE outputs (headers and formatting for electric field and dipole moments). This aligns with user-facing data quality goals and supports faster data analysis and debugging. Co-authored with Štěpán Marek; implemented under issue #5014, commit 391a3b0a11a584e0f15c0caa01a5f89d7a3cf862.
1 Commits • 1 Features
Mar 1, 2026March 2026: Delivered RTBSE Output Readability Enhancement for cp2k/cp2k, improving the readability and structure of RTBSE outputs (headers and formatting for electric field and dipole moments). This aligns with user-facing data quality goals and supports faster data analysis and debugging. Co-authored with Štěpán Marek; implemented under issue #5014, commit 391a3b0a11a584e0f15c0caa01a5f89d7a3cf862.
March 2026
November 2025
3 Commits • 3 Features
Nov 1, 2025November 2025 monthly summary for cp2k/cp2k focusing on rapid capability delivery, performance optimization, and code quality improvements in RT-TDDFT/RT-BSE workflows and CP2K MD parallelism.
November 2025
3 Commits • 3 Features
Nov 1, 2025November 2025 monthly summary for cp2k/cp2k focusing on rapid capability delivery, performance optimization, and code quality improvements in RT-TDDFT/RT-BSE workflows and CP2K MD parallelism.
April 2025
1 Commits • 1 Features
Apr 1, 2025April 2025 (2025-04) monthly summary for cp2k/cp2k. Delivered Padé refinement for Fourier Transform in Real-Time BSE (RTBSE) with GreenX integration to enable more accurate interpolation and analytic continuation of FT data. Added new input parameters and output files to support refined results, resulting in improved precision of polarizability and moments calculations. No critical bugs reported this month; overall impact centers on increased reliability and fidelity of RTBSE workflows and richer data products for polarizability analyses. Technologies demonstrated include Padé approximants, Fourier Transform techniques in RTBSE, GreenX integration, and enhanced data handling for refined results.
1 Commits • 1 Features
Apr 1, 2025April 2025 (2025-04) monthly summary for cp2k/cp2k. Delivered Padé refinement for Fourier Transform in Real-Time BSE (RTBSE) with GreenX integration to enable more accurate interpolation and analytic continuation of FT data. Added new input parameters and output files to support refined results, resulting in improved precision of polarizability and moments calculations. No critical bugs reported this month; overall impact centers on increased reliability and fidelity of RTBSE workflows and richer data products for polarizability analyses. Technologies demonstrated include Padé approximants, Fourier Transform techniques in RTBSE, GreenX integration, and enhanced data handling for refined results.
April 2025
March 2025
2 Commits • 2 Features
Mar 1, 2025March 2025: Delivered two major features for cp2k/cp2k with significant improvements in configurability, testing, and build integration. No critical bugs fixed this period. The work enhances RTBSE workflows and CP2K’s analytic capabilities through 1) expanded Fourier Transform support and polarizability reporting, and 2) integration of an analytic continuation library (GreenX).
March 2025
2 Commits • 2 Features
Mar 1, 2025March 2025: Delivered two major features for cp2k/cp2k with significant improvements in configurability, testing, and build integration. No critical bugs fixed this period. The work enhances RTBSE workflows and CP2K’s analytic capabilities through 1) expanded Fourier Transform support and polarizability reporting, and 2) integration of an analytic continuation library (GreenX).
January 2025
2 Commits • 1 Features
Jan 1, 2025January 2025 (2025-01) - Focused delivery on stability and usability improvements in cp2k/cp2k, with a targeted bug fix for small-matrix block size calculation and a major redesign of the RTBSE input structure to streamline configuration and internal alignment for calculations.
2 Commits • 1 Features
Jan 1, 2025January 2025 (2025-01) - Focused delivery on stability and usability improvements in cp2k/cp2k, with a targeted bug fix for small-matrix block size calculation and a major redesign of the RTBSE input structure to streamline configuration and internal alignment for calculations.
January 2025
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Quality Metrics
Correctness87.8%
Maintainability82.2%
Architecture84.4%
Performance75.6%
AI Usage26.6%
Skills & Technologies
Programming Languages
FortranShell
Technical Skills
Build System ConfigurationCode RefactoringComputational PhysicsFortranFortran DevelopmentFortran ProgrammingFortran programmingHigh-Performance ComputingInput File ParsingMatrix OperationsNumerical ComputingNumerical MethodsParallel ComputingQuantum ChemistryShell Scripting
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