cp2k/cp2k
Mar 2025 – Dec 2025
2 Months active
Languages Used
Fortran
Technical Skills
Code MaintenanceCompiler WarningsFortranFortran programmingnumerical methodsquantum chemistry
Stefano Battaglia
PROFILE
Stefano Battaglia
Stefano Battaglia contributed to the cp2k/cp2k repository by developing and refining features focused on numerical robustness, data interoperability, and code maintainability within quantum chemistry workflows. He implemented the export of overlap matrices in TREXIO format, addressing memory management and enhancing data exchange capabilities. Using Fortran and leveraging expertise in numerical methods and scientific computing, Stefano resolved normalization and transformation issues for atomic and Gaussian-type orbitals, ensuring accurate molecular orbital calculations. He also improved build stability by addressing compiler warnings through conditional compilation, and streamlined the codebase by removing redundant functionality, resulting in cleaner, more reliable, and maintainable scientific software.
Overall Statistics
Feature vs Bugs
20%Features
Repository Contributions
10Total
Bugs
4
Commits
10
Features
1
Lines of code
654
Activity Months2
Your Network
49 peopleSame Organization
@chem.uzh.ch1
Shared Repositories
48
Work History
December 2025
9 Commits • 1 Features
Dec 1, 2025December 2025 monthly summary for cp2k/cp2k: Focused on numerical robustness, data interoperability, and maintainability. Key improvements include corrections to AO/GTO normalization and spherical-harmonics consistency across MO transformations (Cartesian↔spherical), integration of TREXIO overlap matrix export, and targeted code hygiene to reduce regressions. Also streamlined the codebase by removingOverlap/KS dump functionality to save memory and simplify data paths.
9 Commits • 1 Features
Dec 1, 2025December 2025 monthly summary for cp2k/cp2k: Focused on numerical robustness, data interoperability, and maintainability. Key improvements include corrections to AO/GTO normalization and spherical-harmonics consistency across MO transformations (Cartesian↔spherical), integration of TREXIO overlap matrix export, and targeted code hygiene to reduce regressions. Also streamlined the codebase by removingOverlap/KS dump functionality to save memory and simplify data paths.
December 2025
March 2025
1 Commits
Mar 1, 2025March 2025 (2025-03) monthly summary for cp2k/cp2k: focused on improving build stability and reducing CI noise by addressing a conditional compilation issue related to TREXIO integration. Implemented a targeted fix to mark energy_derivative as used when TREXIO is disabled, ensuring clean non-TREXIO builds without altering runtime behavior. This work enhances developer productivity and strengthens release pipelines by delivering deterministic builds.
March 2025
1 Commits
Mar 1, 2025March 2025 (2025-03) monthly summary for cp2k/cp2k: focused on improving build stability and reducing CI noise by addressing a conditional compilation issue related to TREXIO integration. Implemented a targeted fix to mark energy_derivative as used when TREXIO is disabled, ensuring clean non-TREXIO builds without altering runtime behavior. This work enhances developer productivity and strengthens release pipelines by delivering deterministic builds.
Activity
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Quality Metrics
Correctness90.0%
Maintainability84.0%
Architecture84.0%
Performance82.0%
AI Usage24.0%
Skills & Technologies
Programming Languages
Fortran
Technical Skills
Code MaintenanceCompiler WarningsFortranFortran programmingnumerical methodsquantum chemistryquantum mechanicsscientific computing
Repositories Contributed To
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