cp2k/cp2k
Nov 2024 – Feb 2026
8 Months active
Languages Used
CMakeFortranShell
Technical Skills
Build System ConfigurationCMakeFortran ProgrammingHigh-Performance ComputingParallel ProcessingComputational Chemistry
Johann Potot.
PROFILE
Johann Potot.
Johann Pototschnig contributed to the cp2k/cp2k repository by developing and refining features for high-performance computational chemistry and physics workflows. Over eight months, Johann integrated libraries such as cuSOLVERMp and TBLITE, enabling advanced semiempirical methods and improving periodic boundary support. He enhanced build system reliability using CMake and Fortran, addressed parallel data distribution accuracy, and optimized numerical routines for stress tensor and gradient calculations. His work included targeted bug fixes, robust test coverage, and collaborative code improvements, resulting in more reliable simulations and streamlined development. Johann’s technical depth is evident in his approach to build integration, code refactoring, and scientific computing.
Overall Statistics
Feature vs Bugs
67%Features
Repository Contributions
13Total
Bugs
3
Commits
13
Features
6
Lines of code
5,738
Activity Months8
Your Network
48 peopleShared Repositories
48
Work History
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.
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Quality Metrics
Correctness89.2%
Maintainability87.0%
Architecture86.2%
Performance78.4%
AI Usage21.6%
Skills & Technologies
Programming Languages
CMakeFortranShell
Technical Skills
Build System ConfigurationBuild SystemsBuild system integrationCMakeCode RefactoringCode refactoringCompiler WarningsComputational ChemistryComputational PhysicsFortranFortran ProgrammingFortran programmingFull Stack DevelopmentHigh-Performance ComputingParallel Processing
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