An agentic workflow converted the two-electron-integral core of GAMESS from Fortran 77 to Fortran 2008 with zero chemistry-relevant differences across 612 test runs.
General atomic and molecu- lar electronic structure system,
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An Agentic Workflow for Legacy HPC Modernization: Converting the Two-Electron-Integral Core of GAMESS
An agentic workflow converted the two-electron-integral core of GAMESS from Fortran 77 to Fortran 2008 with zero chemistry-relevant differences across 612 test runs.