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
Developed and integrated Nudged Elastic Band (NEB) functionality into the NewtonNet recipe within the Quantum-Accelerators/quacc repository, enabling automated transition state searches for reaction-path workflows. Leveraged Python and the geodesic-interpolate library to implement accurate geodesic path interpolation, enhancing the precision of NEB calculations. Added new job functions to streamline NEB and geodesic path usage in computational chemistry pipelines, and updated documentation and test workflows to ensure reproducibility and ease of adoption. Demonstrated skills in backend development, scientific computing, and CI/CD practices. The work focused on robust workflow integration, reducing time to transition state insights for end users.
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 peopleWork 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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