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
Contributed to the cp2k/cp2k repository by enhancing build stability and scientific computing workflows in Fortran. Addressed conditional compilation issues to eliminate compiler warnings when TREXIO integration was disabled, improving build reliability and reducing CI noise. Developed and integrated functionality for exporting the overlap matrix in TREXIO format, supporting data interoperability and efficient memory management. Improved numerical methods by correcting AO/GTO normalization and ensuring spherical-harmonics consistency across molecular orbital transformations. Streamlined the codebase by removing redundant overlap and Kohn-Sham dump routines, focusing on maintainability and clarity. Demonstrated expertise in Fortran programming, code maintenance, and quantum chemistry applications.
Overall Statistics
Feature vs Bugs
20%Features
Repository Contributions
10Total
Bugs
4
Commits
10
Features
1
Lines of code
654
Activity Months2
Your Network
55 peopleSame Organization
@chem.uzh.ch2
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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