cp2k/cp2k
Nov 2024 – Jun 2025
3 Months active
Languages Used
C++FortranMarkdownYAML
Technical Skills
Build Systems (CMake)C++ ProgrammingCode analysisFortran ProgrammingFortran programmingMachine Learning Potentials
Harald Forbert
PROFILE
Harald Forbert
Worked on the cp2k/cp2k repository to advance machine learning potentials and simulation reliability in computational physics. Developed and integrated ACE support, enabling ML-driven Atomic Cluster Expansion within CP2K using C++, Fortran, and CMake for robust build and test coverage. Implemented warning mechanisms to alert users of potential configuration mismatches in symmetry function handling, improving model training safeguards. Addressed a critical bug in helium worm propagation by synchronizing simulation arrays, enhancing reproducibility and data integrity. Expanded datasets and input files for Neural Network Potential modeling, curating research-ready resources and documentation to streamline future experimentation in high-performance scientific computing workflows.
Overall Statistics
Feature vs Bugs
75%Features
Repository Contributions
5Total
Bugs
1
Commits
5
Features
3
Lines of code
17,875
Activity Months3
Your Network
62 peopleShared Repositories
49
Work History
June 2025
1 Commits • 1 Features
Jun 1, 2025June 2025 monthly summary for cp2k/cp2k focusing on data preparation for Neural Network Potential (NNP) modeling and helium simulations. Delivered structured, research-ready inputs and expanded dataset to enable advanced materials modeling and faster ML-driven potential development.
1 Commits • 1 Features
Jun 1, 2025June 2025 monthly summary for cp2k/cp2k focusing on data preparation for Neural Network Potential (NNP) modeling and helium simulations. Delivered structured, research-ready inputs and expanded dataset to enable advanced materials modeling and faster ML-driven potential development.
June 2025
January 2025
1 Commits
Jan 1, 2025Monthly performance summary for 2025-01 focusing on the cp2k/cp2k module. A critical bug fix was implemented in the helium worm propagation routine to ensure consistent initial conditions across multiple helium environments. The fix synchronizes the 'work' array with the 'pos' array, maintaining a stable simulation state and preventing drift that affected reproducibility and accuracy. The change is tied to commit 52fc3dc60e4cda456728f7fe2a3447cb006ea529.
January 2025
1 Commits
Jan 1, 2025Monthly performance summary for 2025-01 focusing on the cp2k/cp2k module. A critical bug fix was implemented in the helium worm propagation routine to ensure consistent initial conditions across multiple helium environments. The fix synchronizes the 'work' array with the 'pos' array, maintaining a stable simulation state and preventing drift that affected reproducibility and accuracy. The change is tied to commit 52fc3dc60e4cda456728f7fe2a3447cb006ea529.
November 2024
3 Commits • 2 Features
Nov 1, 2024November 2024 monthly summary focused on delivering high-value features and improving model training safeguards in the CP2K ecosystem. Key activities centered on enabling ML potentials via ACE integration in CP2K, and on strengthening user awareness of configuration pitfalls in symmetry-function handling.
3 Commits • 2 Features
Nov 1, 2024November 2024 monthly summary focused on delivering high-value features and improving model training safeguards in the CP2K ecosystem. Key activities centered on enabling ML potentials via ACE integration in CP2K, and on strengthening user awareness of configuration pitfalls in symmetry-function handling.
November 2024
Activity
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Quality Metrics
Correctness80.0%
Maintainability80.0%
Architecture72.0%
Performance68.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
C++FortranMarkdownYAML
Technical Skills
Build Systems (CMake)C++ ProgrammingCode analysisComputational PhysicsFortran ProgrammingFortran programmingHigh-Performance ComputingMachine Learning PotentialsMaterials ScienceMolecular DynamicsScientific ComputingScientific SimulationWarning generation
Repositories Contributed To
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