VeloxChem/VeloxChem
Oct 2024 – Dec 2025
11 Months active
Languages Used
C++PythonShellYAML
Technical Skills
Data VisualizationScientific ComputingTestingComputational ChemistryNumerical MethodsPython
iubr
PROFILE
Iubr
Iurii Bubnov developed advanced computational chemistry features for the VeloxChem/VeloxChem repository, focusing on robust workflows for vibrational analysis, excited-state modeling, and data management. He engineered unified HDF5 checkpointing and persistent spectra storage, enabling reproducible results and streamlined downstream analysis. Leveraging Python, C++, and HDF5, Iurii refactored gradient and Hessian drivers to support unrestricted and TDDFT workflows, integrated MPI-based scalability, and enhanced data APIs for molecule reconstruction and visualization. His work addressed numerical reliability, improved test coverage, and facilitated user-defined isotope support, demonstrating depth in scientific computing, parallel programming, and data organization for high-performance quantum chemistry applications.
Overall Statistics
Feature vs Bugs
91%Features
Repository Contributions
77Total
Bugs
2
Commits
77
Features
21
Lines of code
4,822,954
Activity Months11
Your Network
67 peopleShared Repositories
67
karanaMember
Bastiaan van HoornMember
Bastiaan van HoornMember
casvennerMember
David Carrasco de BusturiaMember
Erik VitolsMember
Harun GürhanMember
johvanMember
Jonas VesterMember
Work History
December 2025
3 Commits • 1 Features
Dec 1, 2025December 2025 — VeloxChem/VeloxChem monthly accomplishments focused on enhancing vibrational analysis with isotope support and improved mass accuracy. Implemented isotope-aware vibrational analysis, updated reference data with VLX masses, and streamlined user-defined isotope handling to boost predictive accuracy and user experience.
3 Commits • 1 Features
Dec 1, 2025December 2025 — VeloxChem/VeloxChem monthly accomplishments focused on enhancing vibrational analysis with isotope support and improved mass accuracy. Implemented isotope-aware vibrational analysis, updated reference data with VLX masses, and streamlined user-defined isotope handling to boost predictive accuracy and user experience.
December 2025
November 2025
10 Commits • 3 Features
Nov 1, 2025Month 2025-11: VeloxChem development focused on expanding excited-state analysis and visualization capabilities, along with codebase cleanup for production stability. Key outcomes include: (1) TDDFT/TDHF Hessian support with numerical Hessian integration and MPI-tested deployment, enabling broader vibrational analysis for excited states; (2) removal of a temporary C-PCM routine in TddftOrbitalResponse to streamline production code; (3) density visualization UX improvements with a toggle between k3d and py3dmol and related plotting fixes; (4) enhanced excited-state analysis, including more accurate particle/hole positions and plotting for TDDFT transitions, XAS, and XCD with energy axes in eV.
November 2025
10 Commits • 3 Features
Nov 1, 2025Month 2025-11: VeloxChem development focused on expanding excited-state analysis and visualization capabilities, along with codebase cleanup for production stability. Key outcomes include: (1) TDDFT/TDHF Hessian support with numerical Hessian integration and MPI-tested deployment, enabling broader vibrational analysis for excited states; (2) removal of a temporary C-PCM routine in TddftOrbitalResponse to streamline production code; (3) density visualization UX improvements with a toggle between k3d and py3dmol and related plotting fixes; (4) enhanced excited-state analysis, including more accurate particle/hole positions and plotting for TDDFT transitions, XAS, and XCD with energy axes in eV.
October 2025
12 Commits • 3 Features
Oct 1, 2025October 2025 VeloxChem/VeloxChem delivered major expansions to unrestricted and TDDFT derivative capabilities, enhancing accuracy and reliability for unrestricted systems and excited-state analyses. Key work includes: (1) unrestricted Hessian orbital response with CG-based solver, RHS handling, and unified CPHF/CPKS output; (2) unrestricted Hessian capability for UHF SCF driver with analytical Hessians and dipole gradients; (3) TDDFT Hessian and gradient enhancements, including improved gradient reporting, vibrational analysis support, and targeted driver fixes; plus added testing (Cam-B3LYP TDDFT Hessian). These changes broaden the range of systems that can be studied and improve numerical stability and workflow reliability.
12 Commits • 3 Features
Oct 1, 2025October 2025 VeloxChem/VeloxChem delivered major expansions to unrestricted and TDDFT derivative capabilities, enhancing accuracy and reliability for unrestricted systems and excited-state analyses. Key work includes: (1) unrestricted Hessian orbital response with CG-based solver, RHS handling, and unified CPHF/CPKS output; (2) unrestricted Hessian capability for UHF SCF driver with analytical Hessians and dipole gradients; (3) TDDFT Hessian and gradient enhancements, including improved gradient reporting, vibrational analysis support, and targeted driver fixes; plus added testing (Cam-B3LYP TDDFT Hessian). These changes broaden the range of systems that can be studied and improve numerical stability and workflow reliability.
October 2025
September 2025
11 Commits • 2 Features
Sep 1, 2025VeloxChem VeloxChem – September 2025 monthly summary focusing on delivering robust excited-state analytics through TDDFT Hessians and range-separated functional support. Enhancements include numerical TDDFT Hessian calculations with SCF Hessian support, extended range-separated functional compatibility for Hessians, as well as TDDFT gradient and polarizability gradient support for range-separated functionals (including CAM-B3LYP), all underpinned by automated tests and code quality improvements.
September 2025
11 Commits • 2 Features
Sep 1, 2025VeloxChem VeloxChem – September 2025 monthly summary focusing on delivering robust excited-state analytics through TDDFT Hessians and range-separated functional support. Enhancements include numerical TDDFT Hessian calculations with SCF Hessian support, extended range-separated functional compatibility for Hessians, as well as TDDFT gradient and polarizability gradient support for range-separated functionals (including CAM-B3LYP), all underpinned by automated tests and code quality improvements.
May 2025
10 Commits • 2 Features
May 1, 2025May 2025 VeloxChem/VeloxChem monthly summary focusing on robust data pipelines and vibrational analysis enhancements. Delivered a robust checkpoint I/O layer, enhanced vibrational data APIs, and reorganized data storage to support molecule reconstruction from checkpoints. Improvements enable reliable data retrieval, plotting, and animation directly from checkpoint data, boosting reproducibility and collaboration across teams.
10 Commits • 2 Features
May 1, 2025May 2025 VeloxChem/VeloxChem monthly summary focusing on robust data pipelines and vibrational analysis enhancements. Delivered a robust checkpoint I/O layer, enhanced vibrational data APIs, and reorganized data storage to support molecule reconstruction from checkpoints. Improvements enable reliable data retrieval, plotting, and animation directly from checkpoint data, boosting reproducibility and collaboration across teams.
May 2025
March 2025
4 Commits • 3 Features
Mar 1, 2025March 2025: VeloxChem/VeloxChem monthly highlights focusing on delivering robust gradient workflows, persistent spectra storage, and API-clean excited-state analysis. Implemented caching and checkpoint robustness to speed optimization and improve reliability, added HDF5 persistence for spectral results, and performed a driver refactor with API alignment. Reduced log noise and improved maintainability.
March 2025
4 Commits • 3 Features
Mar 1, 2025March 2025: VeloxChem/VeloxChem monthly highlights focusing on delivering robust gradient workflows, persistent spectra storage, and API-clean excited-state analysis. Implemented caching and checkpoint robustness to speed optimization and improve reliability, added HDF5 persistence for spectral results, and performed a driver refactor with API alignment. Reduced log noise and improved maintainability.
February 2025
13 Commits • 1 Features
Feb 1, 2025February 2025 highlights VeloxChem VeloxChem: Delivered a comprehensive HDF5 checkpointing overhaul that unifies SCF/RSP data, standardizes file naming, and supports TDDFT/optimization workflows. Implemented a single unified checkpoint file with structured groups (scf, rsp, rsp_results) and extended outputs including dipole moments, density matrices, eigenvectors, and NTOs, with RSP solutions stored in the final checkpoint for cppdriver and lrsolver. Improved data management with detach/attach densities, optional cube outputs, and group renaming; added state counts to LR solver results. Enabled TDDFT excited-state optimization and laid groundwork for vib/opt groups to support advanced workflows.
13 Commits • 1 Features
Feb 1, 2025February 2025 highlights VeloxChem VeloxChem: Delivered a comprehensive HDF5 checkpointing overhaul that unifies SCF/RSP data, standardizes file naming, and supports TDDFT/optimization workflows. Implemented a single unified checkpoint file with structured groups (scf, rsp, rsp_results) and extended outputs including dipole moments, density matrices, eigenvectors, and NTOs, with RSP solutions stored in the final checkpoint for cppdriver and lrsolver. Improved data management with detach/attach densities, optional cube outputs, and group renaming; added state counts to LR solver results. Enabled TDDFT excited-state optimization and laid groundwork for vib/opt groups to support advanced workflows.
February 2025
January 2025
2 Commits • 1 Features
Jan 1, 2025Concise monthly summary for 2025-01 focusing on VeloxChem/VeloxChem vibrational analysis improvement.
January 2025
2 Commits • 1 Features
Jan 1, 2025Concise monthly summary for 2025-01 focusing on VeloxChem/VeloxChem vibrational analysis improvement.
December 2024
8 Commits • 2 Features
Dec 1, 2024Monthly technical summary for VeloxChem (Dec 2024): Focused on delivering extended analytic derivative capabilities for HessianOrbitalResponse and TD-DFT gradients with VLX, improving accuracy, profiling, and MPI scalability.
8 Commits • 2 Features
Dec 1, 2024Monthly technical summary for VeloxChem (Dec 2024): Focused on delivering extended analytic derivative capabilities for HessianOrbitalResponse and TD-DFT gradients with VLX, improving accuracy, profiling, and MPI scalability.
December 2024
November 2024
3 Commits • 2 Features
Nov 1, 2024November 2024 VeloxChem monthly summary: delivered key features with strong business value and solid technical progress. 1) Density computation overhaul with per-atom looping and consistency tests against the visualization driver, increasing accuracy and regression safety for density metrics. 2) TDDFT gradient groundwork with VLX derivatives, including refactoring the TddftGradientDriver to accept an SCF driver and adding analytical VLX support (compute_analytical_vlx). Major bugs fixed: none closed this month; expanded test coverage surfaced and mitigated potential regressions in density calculations and TDDFT gradient flow. Overall impact: improved numerical reliability for essential workflows and established a production-ready path for VLX-enabled TDDFT gradients, enabling more accurate excited-state modeling. Technologies demonstrated: Python refactoring, per-atom density calculations, regression testing, VLX derivative handling, SCF-driver integration, and analytical VLX computation.
November 2024
3 Commits • 2 Features
Nov 1, 2024November 2024 VeloxChem monthly summary: delivered key features with strong business value and solid technical progress. 1) Density computation overhaul with per-atom looping and consistency tests against the visualization driver, increasing accuracy and regression safety for density metrics. 2) TDDFT gradient groundwork with VLX derivatives, including refactoring the TddftGradientDriver to accept an SCF driver and adding analytical VLX support (compute_analytical_vlx). Major bugs fixed: none closed this month; expanded test coverage surfaced and mitigated potential regressions in density calculations and TDDFT gradient flow. Overall impact: improved numerical reliability for essential workflows and established a production-ready path for VLX-enabled TDDFT gradients, enabling more accurate excited-state modeling. Technologies demonstrated: Python refactoring, per-atom density calculations, regression testing, VLX derivative handling, SCF-driver integration, and analytical VLX computation.
October 2024
1 Commits • 1 Features
Oct 1, 2024Month 2024-10: Added Python tests for DensityViewer density matrix computation against HDF5 references in VeloxChem/VeloxChem. This work strengthens validation, improves reliability of density visualization, and reduces regression risk for downstream analyses that rely on accurate density matrices. The changes establish reference-based validation for the DensityViewer module and support safer refactors and feature growth.
1 Commits • 1 Features
Oct 1, 2024Month 2024-10: Added Python tests for DensityViewer density matrix computation against HDF5 references in VeloxChem/VeloxChem. This work strengthens validation, improves reliability of density visualization, and reduces regression risk for downstream analyses that rely on accurate density matrices. The changes establish reference-based validation for the DensityViewer module and support safer refactors and feature growth.
October 2024
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Quality Metrics
Correctness87.2%
Maintainability83.8%
Architecture83.0%
Performance74.2%
AI Usage21.2%
Skills & Technologies
Programming Languages
C++PythonShellYAML
Technical Skills
C++ DevelopmentCI/CDCMakeCheckpointingCode RefactoringComputational ChemistryComputational PhysicsData HandlingData ManagementData OrganizationData PersistenceData SerializationData StorageData StructuresData Visualization
Repositories Contributed To
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