Developed and integrated a new build configuration for Siesta 4.1.5 within the ComputeCanada/easybuild-easyconfigs repository, targeting streamlined deployment of electronic structure calculations and molecular dynamics simulations in high-performance computing environments. Leveraged EasyBuild and Python to automate packaging and ensure reproducibility across scientific computing workflows. The work focused on creating a foss-based build configuration, enhancing repository consistency and supporting efficient, traceable HPC deployments. All changes were thoroughly documented and committed for transparency, demonstrating attention to maintainability and workflow integration. This contribution enabled faster, more reliable Siesta-based workloads, reflecting a strong grasp of build configuration and scientific software deployment practices.