VeloxChem/VeloxChem
May 2025 – Apr 2026
2 Months active
Languages Used
PythonC++CSV
Technical Skills
Computational ChemistryMolecular DynamicsPythonRefactoringSoftware DevelopmentCMake
David Carrasco de Busturia
PROFILE
David Carrasco De Busturia
Contributed to the VeloxChem/VeloxChem repository by developing and refining features for computational chemistry workflows, with a focus on molecular dynamics and ensemble simulations. Delivered enhancements to dihedral parameterization, exposing detailed reparameterization results and expanding periodicity support, which improved transparency and reproducibility in force-field development. Addressed stability and configurability in ensemble workflows by aligning branches, streamlining output organization, and integrating CP3 parameter loading from external sources. Utilized Python, C++, and CMake to implement robust error handling, data validation, and comprehensive testing. The work emphasized clear documentation, traceable commits, and reliable integration of new features into complex scientific pipelines.
Overall Statistics
Feature vs Bugs
54%Features
Repository Contributions
29Total
Bugs
13
Commits
29
Features
15
Lines of code
7,149,613
Activity Months2
Your Network
69 peopleShared Repositories
69
Work History
April 2026
26 Commits • 14 Features
Apr 1, 2026April 2026 (2026-04) monthly summary for VeloxChem/VeloxChem. Focused on aligning ensemble workflows with the mainline, strengthening stability, expanding configurability, and boosting test coverage to drive reliability for ensemble simulations. The work delivers concrete features, stabilizes outputs, and enables smoother parameter updates and analysis pipelines.
26 Commits • 14 Features
Apr 1, 2026April 2026 (2026-04) monthly summary for VeloxChem/VeloxChem. Focused on aligning ensemble workflows with the mainline, strengthening stability, expanding configurability, and boosting test coverage to drive reliability for ensemble simulations. The work delivers concrete features, stabilizes outputs, and enables smoother parameter updates and analysis pipelines.
April 2026
May 2025
3 Commits • 1 Features
May 1, 2025May 2025 monthly summary for VeloxChem/VeloxChem. Delivered key enhancements to dihedral parameterization: exposed detailed reparameterization results in MMForceFieldGenerator, including dihedral angles, QM/MM scan energies, and fitting statistics (max difference, standard deviation). Extended dihedral support to periodicities up to 6 for broader parameterization coverage. Fixed a data retrieval bug by correcting the dictionary key mm_scan_kJ_permol to mm_scan_kJpermol. All changes are traceable via clear commit messages and ready for integration into downstream workflows, improving reproducibility and decision-making in force-field development.
May 2025
3 Commits • 1 Features
May 1, 2025May 2025 monthly summary for VeloxChem/VeloxChem. Delivered key enhancements to dihedral parameterization: exposed detailed reparameterization results in MMForceFieldGenerator, including dihedral angles, QM/MM scan energies, and fitting statistics (max difference, standard deviation). Extended dihedral support to periodicities up to 6 for broader parameterization coverage. Fixed a data retrieval bug by correcting the dictionary key mm_scan_kJ_permol to mm_scan_kJpermol. All changes are traceable via clear commit messages and ready for integration into downstream workflows, improving reproducibility and decision-making in force-field development.
Activity
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Quality Metrics
Correctness95.2%
Maintainability89.6%
Architecture89.6%
Performance90.4%
AI Usage21.4%
Skills & Technologies
Programming Languages
C++CSVPython
Technical Skills
CMakeComputational ChemistryData analysisError handlingFile handlingMethod refactoringMolecular DynamicsPythonPython developmentPython programmingRefactoringSoftware DevelopmentSoftware developmentbackend developmentcomputational chemistry
Repositories Contributed To
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