cp2k/cp2k
Nov 2024 – Jun 2026
10 Months active
Languages Used
CMakeFortranShellINPTOML
Technical Skills
Build System ConfigurationCMakeFortran ProgrammingHigh-Performance ComputingParallel ProcessingComputational Chemistry
Johann Potot.
PROFILE
Johann Potot.
Over ten months, contributed to the cp2k/cp2k repository by building and refining features for high-performance computational chemistry and physics workflows. Delivered integrations such as cuSOLVERMp and s-dftd3, expanded semiempirical capabilities with TBLITE, and enhanced dispersion corrections and periodic boundary support. Applied Fortran and CMake to refactor code, improve build systems, and strengthen module management. Addressed bugs in parallel data distribution and numerical methods, while increasing test coverage and validation for complex scenarios like ghost atoms and multi-shell occupancy. Collaborated on code quality, documentation, and CI alignment, resulting in more robust, scalable, and maintainable scientific computing infrastructure.
Overall Statistics
Feature vs Bugs
64%Features
Repository Contributions
20Total
Bugs
5
Commits
20
Features
9
Lines of code
11,521
Activity Months10
Your Network
53 peopleWork History
June 2026
3 Commits • 1 Features
Jun 1, 2026June 2026 monthly summary for cp2k/cp2k focusing on business value and technical achievements: - Delivered key feature: integrated s-dftd3 library for dispersion-corrected DFT calculations, enabling more accurate modeling of molecular interactions and improving predictive capabilities for noncovalent systems. - Fixed critical bugs: corrected import path of the error_type module to ensure proper error handling and computation integrity; resolved D2/D3 module usage and test reference issues, removing misleading ONLY clause usage and stabilizing tests. - Overall impact: improved simulation accuracy and reliability, reduced downstream debugging time, and enhanced maintainability for dispersion-corrected workflows. Strengthened cross-team collaboration with co-authored commits. - Technologies/skills demonstrated: library integration and interfacing (s-dftd3), module debugging and test maintenance, code quality improvements, collaboration across contributors, and source-control discipline.
3 Commits • 1 Features
Jun 1, 2026June 2026 monthly summary for cp2k/cp2k focusing on business value and technical achievements: - Delivered key feature: integrated s-dftd3 library for dispersion-corrected DFT calculations, enabling more accurate modeling of molecular interactions and improving predictive capabilities for noncovalent systems. - Fixed critical bugs: corrected import path of the error_type module to ensure proper error handling and computation integrity; resolved D2/D3 module usage and test reference issues, removing misleading ONLY clause usage and stabilizing tests. - Overall impact: improved simulation accuracy and reliability, reduced downstream debugging time, and enhanced maintainability for dispersion-corrected workflows. Strengthened cross-team collaboration with co-authored commits. - Technologies/skills demonstrated: library integration and interfacing (s-dftd3), module debugging and test maintenance, code quality improvements, collaboration across contributors, and source-control discipline.
June 2026
May 2026
4 Commits • 2 Features
May 1, 2026May 2026 (cp2k/cp2k): Delivered targeted enhancements to CP2K functional handling with robust dispersion correction improvements and strengthened codebase reliability through maintenance and test improvements. This period focused on delivering business value by increasing robustness, reliability, and validation coverage for dispersion-related calculations and functional autodetection.
May 2026
4 Commits • 2 Features
May 1, 2026May 2026 (cp2k/cp2k): Delivered targeted enhancements to CP2K functional handling with robust dispersion correction improvements and strengthened codebase reliability through maintenance and test improvements. This period focused on delivering business value by increasing robustness, reliability, and validation coverage for dispersion-related calculations and functional autodetection.
February 2026
1 Commits
Feb 1, 2026February 2026 monthly summary: Delivered a critical fix to Tblite partial occupation number calculations in cp2k/cp2k. The update introduces a discrepancy-tracking variable and adds an NH3 validation test, enhancing robustness for systems with multiple atomic shells. The change improves accuracy of occupancy-related properties and reduces risk of silent miscalculations, strengthening overall reliability for downstream workflows. Collaboration with co-authored contributions (Johann Pototschnig) ensured alignment with CI/testing practices and code quality.
1 Commits
Feb 1, 2026February 2026 monthly summary: Delivered a critical fix to Tblite partial occupation number calculations in cp2k/cp2k. The update introduces a discrepancy-tracking variable and adds an NH3 validation test, enhancing robustness for systems with multiple atomic shells. The change improves accuracy of occupancy-related properties and reduces risk of silent miscalculations, strengthening overall reliability for downstream workflows. Collaboration with co-authored contributions (Johann Pototschnig) ensured alignment with CI/testing practices and code quality.
February 2026
November 2025
1 Commits • 1 Features
Nov 1, 2025November 2025: Focused on delivering tblite module enhancements in cp2k/cp2k, including refinement of stress tensor calculations, addition of a new atom-comparison parameter, and optimization of distance calculations. Implemented fixes for stress tensor handling (commit 90fa6b80bc8ab9de1f712a1c026ff912e2ada8b1), addressing issue #4406. Collaboration with Johann Pototschnig (Co-authored-by) to finalize the changes and ensure code quality. The changes improve accuracy and performance, enabling more reliable simulations for larger systems and materials.
November 2025
1 Commits • 1 Features
Nov 1, 2025November 2025: Focused on delivering tblite module enhancements in cp2k/cp2k, including refinement of stress tensor calculations, addition of a new atom-comparison parameter, and optimization of distance calculations. Implemented fixes for stress tensor handling (commit 90fa6b80bc8ab9de1f712a1c026ff912e2ada8b1), addressing issue #4406. Collaboration with Johann Pototschnig (Co-authored-by) to finalize the changes and ensure code quality. The changes improve accuracy and performance, enabling more reliable simulations for larger systems and materials.
August 2025
3 Commits • 1 Features
Aug 1, 2025Concise monthly summary for 2025-08: Implemented critical fixes and upgrades in cp2k/cp2k to improve installation reliability and periodic-gradient accuracy. Delivered a DFTD4 install path fix and Tblite upgrade with gradient fixes and tests, enhancing stability, correctness, and production readiness.
3 Commits • 1 Features
Aug 1, 2025Concise monthly summary for 2025-08: Implemented critical fixes and upgrades in cp2k/cp2k to improve installation reliability and periodic-gradient accuracy. Delivered a DFTD4 install path fix and Tblite upgrade with gradient fixes and tests, enhancing stability, correctness, and production readiness.
August 2025
June 2025
3 Commits • 1 Features
Jun 1, 2025June 2025 monthly summary for cp2k/cp2k: Delivered major Tblite Interface: Forces and Gradients Enhancements. The update refactors initialization, adds new subroutines for gradient calculations, and integrates the gradient/force workflow with updated tests. It also includes robustness improvements for tblite-unavailable scenarios and code hygiene enhancements (marking unused variables) to improve stability. Commit-level changes include a15f28e19d3cceecd0dbfb55487db5dcc8209f1e, e5f3bfdf229d03a366ab6d2f88547318598707b0, and dc5a454cc63004c84ab73d9bd6f2e3b24d7318da.
June 2025
3 Commits • 1 Features
Jun 1, 2025June 2025 monthly summary for cp2k/cp2k: Delivered major Tblite Interface: Forces and Gradients Enhancements. The update refactors initialization, adds new subroutines for gradient calculations, and integrates the gradient/force workflow with updated tests. It also includes robustness improvements for tblite-unavailable scenarios and code hygiene enhancements (marking unused variables) to improve stability. Commit-level changes include a15f28e19d3cceecd0dbfb55487db5dcc8209f1e, e5f3bfdf229d03a366ab6d2f88547318598707b0, and dc5a454cc63004c84ab73d9bd6f2e3b24d7318da.
May 2025
2 Commits • 1 Features
May 1, 2025May 2025 monthly summary for cp2k/cp2k focusing on deliverables and impact. Key features delivered: - TBLITE integration enabling GFN1, GFN2, and IPEA1 semiempirical methods in CP2K, including updates to build, installation, and source integration to accelerate semiempirical calculations. - Periodic boundary support added for GFN1 via the tblite interface, enabling fast, periodic semiempirical simulations. Major bugs fixed: - No major bugs reported this month. Efforts concentrated on integration stability, build compatibility, and documentation to support reliable deployment. Overall impact and accomplishments: - Expanded CP2K semiempirical capabilities, enabling faster, more scalable simulations for periodic systems and broader use cases (GFN1/2, IPEA1). - Improved developer experience and maintainability through cohesive build/install/source integration and clear commit traceability. Technologies/skills demonstrated: - Library integration (TBLITE), periodic boundary condition handling, performance-oriented integration, and build-system improvements. - Version control discipline with traceable commits (133b8a226d95b5edee10c4221d140a586e704d84; 1c7524e86be8c19ed76b15e20b4ec4793fcd5028).
2 Commits • 1 Features
May 1, 2025May 2025 monthly summary for cp2k/cp2k focusing on deliverables and impact. Key features delivered: - TBLITE integration enabling GFN1, GFN2, and IPEA1 semiempirical methods in CP2K, including updates to build, installation, and source integration to accelerate semiempirical calculations. - Periodic boundary support added for GFN1 via the tblite interface, enabling fast, periodic semiempirical simulations. Major bugs fixed: - No major bugs reported this month. Efforts concentrated on integration stability, build compatibility, and documentation to support reliable deployment. Overall impact and accomplishments: - Expanded CP2K semiempirical capabilities, enabling faster, more scalable simulations for periodic systems and broader use cases (GFN1/2, IPEA1). - Improved developer experience and maintainability through cohesive build/install/source integration and clear commit traceability. Technologies/skills demonstrated: - Library integration (TBLITE), periodic boundary condition handling, performance-oriented integration, and build-system improvements. - Version control discipline with traceable commits (133b8a226d95b5edee10c4221d140a586e704d84; 1c7524e86be8c19ed76b15e20b4ec4793fcd5028).
May 2025
March 2025
1 Commits • 1 Features
Mar 1, 2025March 2025: Delivered ghost atoms support in DFT-D4 dispersion corrections with BSSE validation for cp2k/cp2k. Implemented ghost-atom handling by excluding ghost atoms from the main atom list, with targeted validation in the BSSE context. Added test input pbe_dftd4_bsse.inp and updated TEST_FILES.toml to validate BSSE calculations involving ghost atoms. All work linked to commit a004efa47cd36b81ad627c4ef276361200aa916a ("Jvp ghost d4 (#4005)"). Improved test coverage and reliability, enabling accurate dispersion modeling in systems with ghost atoms.
March 2025
1 Commits • 1 Features
Mar 1, 2025March 2025: Delivered ghost atoms support in DFT-D4 dispersion corrections with BSSE validation for cp2k/cp2k. Implemented ghost-atom handling by excluding ghost atoms from the main atom list, with targeted validation in the BSSE context. Added test input pbe_dftd4_bsse.inp and updated TEST_FILES.toml to validate BSSE calculations involving ghost atoms. All work linked to commit a004efa47cd36b81ad627c4ef276361200aa916a ("Jvp ghost d4 (#4005)"). Improved test coverage and reliability, enabling accurate dispersion modeling in systems with ghost atoms.
January 2025
1 Commits
Jan 1, 2025January 2025 monthly summary for cp2k/cp2k focused on reliability and correctness in distributed parallel processing. Delivered a targeted bug fix in the RPA Grad data distribution path that ensures the correct parameter is used to determine the number of process columns, improving data distribution accuracy in parallel runs and reducing risk of misallocation during large-scale computations.
1 Commits
Jan 1, 2025January 2025 monthly summary for cp2k/cp2k focused on reliability and correctness in distributed parallel processing. Delivered a targeted bug fix in the RPA Grad data distribution path that ensures the correct parameter is used to determine the number of process columns, improving data distribution accuracy in parallel runs and reducing risk of misallocation during large-scale computations.
January 2025
November 2024
1 Commits • 1 Features
Nov 1, 2024Month 2024-11: Key feature delivered is the CuSOLVERMp integration in the cp2k/cp2k CMake build. This work adds support for cuSOLVERMp with new options and configurations to enable and manage the integration, including dependencies CAL and UCC, and includes documentation updates to reflect the new build options.
November 2024
1 Commits • 1 Features
Nov 1, 2024Month 2024-11: Key feature delivered is the CuSOLVERMp integration in the cp2k/cp2k CMake build. This work adds support for cuSOLVERMp with new options and configurations to enable and manage the integration, including dependencies CAL and UCC, and includes documentation updates to reflect the new build options.
Activity
Loading activity data...
Quality Metrics
Correctness90.0%
Maintainability86.4%
Architecture87.0%
Performance81.0%
AI Usage26.0%
Skills & Technologies
Programming Languages
CMakeFortranINPShellTOML
Technical Skills
Build System ConfigurationBuild SystemsBuild system integrationCMakeCode RefactoringCode refactoringCompiler WarningsComputational ChemistryComputational PhysicsDebuggingFortranFortran ProgrammingFortran programmingFull Stack DevelopmentHigh-Performance Computing
Repositories Contributed To
Overview of all repositories you've contributed to across your timeline