
Developed and integrated orb-models calculator support into the MLP recipes within the Quantum-Accelerators/quacc repository, enabling orb-models as a first-class dependency for static, relaxation, and phonon simulation jobs. The work involved updating the calculator selection logic to incorporate orb-models, ensuring seamless workflow integration for production scientific computing tasks. Comprehensive tests were added to validate the new orb method and to handle dependency errors, improving reliability and workflow fidelity. This feature was implemented using Python and leveraged full stack development and machine learning skills, focusing on enhancing the robustness and flexibility of simulation workflows in scientific computing environments.
December 2024: Delivered Orb-models Calculator Integration for MLP Recipes in quacc, enabling orb-models as a first-class dependency and integrating it into calculator selection for static, relaxation, and phonon jobs. Updated tests to cover the new orb method and dependency error handling, improving reliability and workflow fidelity for production simulations.
December 2024: Delivered Orb-models Calculator Integration for MLP Recipes in quacc, enabling orb-models as a first-class dependency and integrating it into calculator selection for static, relaxation, and phonon jobs. Updated tests to cover the new orb method and dependency error handling, improving reliability and workflow fidelity for production simulations.

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