Agentic Workflow Modernizes Legacy Fortran in GAMESS Quantum Chemistry Package
A recent preprint on arXiv (2608.12249) presents an innovative workflow aimed at updating legacy Fortran code at a production level, focusing on the two-electron-integral core of GAMESS (General Atomic and Molecular Electronic Structure System), which has been in development for 48 years. This workflow utilizes three specialized agent roles that function under a version-controlled specification, which is created and modified by the agents, while humans maintain limited oversight. Safety is guaranteed through a precise verification oracle from the domain, which also establishes the limits of safe delegation. The case study illustrates the transformation of GAMESS's two-electron-integral routines from fixed-form Fortran, highlighting the possibilities for AI-enhanced code modernization in computational science. The preprint can be accessed at https://arxiv.org/abs/2608.12249.
Key facts
- The preprint is arXiv:2608.12249v1, announced as a new submission.
- The workflow uses three prompt-specialized agent roles.
- Agents author and revise a version-controlled specification.
- Humans hold a small number of gates in the process.
- An exact verification oracle ensures safety.
- The case study converts two-electron-integral routines of GAMESS.
- GAMESS has a 48-year development history.
- The conversion targets fixed-form Fortran code.
Entities
Institutions
- arXiv
- GAMESS