Worked on enhancing PSI4 build capabilities within the ComputeCanada/easybuild-easyconfigs repository by developing a new EasyBuild configuration that supports optional components such as dkh, ecpint, and PCMSolver. Addressed compatibility issues by updating the Libxc version to align with PSI4 1.9.1 requirements, ensuring stable and reproducible builds. Leveraged Python and Shell scripting to manage build system configuration and software packaging, focusing on dependency alignment and environment consistency. The work improved the flexibility of PSI4 installations based on user requests and default conda configurations, reducing build failures and supporting more reliable deployment workflows within the research computing environment.