Quantum-Accelerators/quacc
Jan 2025 – Jan 2025
1 Month active
Languages Used
PythonYAML
Technical Skills
ASE (Atomic Simulation Environment)Backend DevelopmentCI/CDComputational ChemistryFull Stack DevelopmentGeodesic Interpolation
Anup Kumar
PROFILE
Anup Kumar
Anurag Kumar developed and integrated a Nudged Elastic Band (NEB) workflow for transition state searches within the NewtonNet recipe in the Quantum-Accelerators/quacc repository. Leveraging Python and the geodesic-interpolate library, he implemented geodesic interpolation to improve reaction path accuracy and created new job functions to streamline NEB and geodesic path calculations. His work included updating documentation and test workflows to ensure reproducibility and ease of adoption. By focusing on backend development, scientific computing, and CI/CD practices, Anurag enabled automated transition-state exploration, reducing the time required for transition state insights and enhancing the robustness of reaction-path workflows in computational chemistry.
Overall Statistics
Feature vs Bugs
100%Features
Repository Contributions
1Total
Bugs
0
Commits
1
Features
1
Lines of code
1,121
Activity Months1
Your Network
8 people
Work History
January 2025
1 Commits • 1 Features
Jan 1, 2025Summary for 2025-01 (Quantum-Accelerators/quacc). Key features delivered: NEB integration for transition state searches within the NewtonNet recipe, including geodesic interpolation and new NEB/geodesic job functions; documentation and test workflows updated to support the new functionality. Major bugs fixed: None reported this month. Overall impact and accomplishments: Enables automated transition-state exploration and improved path finding, reducing time to gain TS insights and strengthening the platform for robust reaction-path workflows. Technologies/skills demonstrated: Python-based workflow integration, library integration (geodesic-interpolate), NEB methodology, code documentation, CI/test updates, and Git version control (commit 6295c7744eb258f4759489318626094d580f34f8).
1 Commits • 1 Features
Jan 1, 2025Summary for 2025-01 (Quantum-Accelerators/quacc). Key features delivered: NEB integration for transition state searches within the NewtonNet recipe, including geodesic interpolation and new NEB/geodesic job functions; documentation and test workflows updated to support the new functionality. Major bugs fixed: None reported this month. Overall impact and accomplishments: Enables automated transition-state exploration and improved path finding, reducing time to gain TS insights and strengthening the platform for robust reaction-path workflows. Technologies/skills demonstrated: Python-based workflow integration, library integration (geodesic-interpolate), NEB methodology, code documentation, CI/test updates, and Git version control (commit 6295c7744eb258f4759489318626094d580f34f8).
January 2025
Activity
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Quality Metrics
Correctness90.0%
Maintainability80.0%
Architecture90.0%
Performance80.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
PythonYAML
Technical Skills
ASE (Atomic Simulation Environment)Backend DevelopmentCI/CDComputational ChemistryFull Stack DevelopmentGeodesic InterpolationNEB (Nudged Elastic Band)NewtonNetScientific ComputingTesting
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