
Developed and integrated instanton rate calculation support into the lab-cosmo/atomistic-cookbook repository, enabling researchers to compute tunneling and reaction rates within the i-PI simulation framework. The work involved implementing numerical methods in Python to facilitate instanton-based simulations, with a focus on scientific computing and data analysis. Enhanced the repository by adding new configuration files and detailed examples, streamlining the process for users to perform tunneling-rate calculations. Updated documentation and input files to improve accessibility and adoption for scientific users. The contribution addressed a specialized need in computational chemistry workflows, providing a robust foundation for future research and development.
February 2026: Delivered Instanton Rate Calculations Support in i-PI for lab-cosmo/atomistic-cookbook, enabling researchers to compute tunneling and reaction rates within a familiar workflow, with enhanced examples and documentation.
February 2026: Delivered Instanton Rate Calculations Support in i-PI for lab-cosmo/atomistic-cookbook, enabling researchers to compute tunneling and reaction rates within a familiar workflow, with enhanced examples and documentation.

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