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Published on: June 6, 2025
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Chemist: A Domain-Specific Language by Chemists for Chemists
Jonathan M Waldrop1, Wibe de Jong2, Edward F Valeev3
1Division of Chemical and Biological Sciences, Ames National Laboratory, Ames, Iowa 50011, United States.
The Journal of Physical Chemistry. A
|August 15, 2025
Summary
We introduce Chemist, a new domain-specific language for quantum chemistry (QC) software. Chemist simplifies complex QC tasks, enhancing accessibility and reusability in scientific computing.
Area of Science:
- Computational Chemistry
- Software Engineering
Background:
- Quantum chemistry (QC) software complexity hinders accessibility, maintainability, and reusability.
- A lack of modular bottleneck routines in the QC ecosystem is attributed to interface definition challenges.
Purpose of the Study:
- Introduce the Chemist library, an open-source domain-specific language for quantum chemistry.
- Address the need for improved interfaces in QC software to manage complexity and enhance modularity.
Main Methods:
- Developed Chemist as a domain-specific language tailored for the quantum chemistry domain.
- Focused on performance and user-friendliness in Chemist's design.
- Utilized hierarchical domain objects for systematic information encapsulation.
Main Results:
- Chemist enables QC tasks to be defined using familiar concepts like molecules, wave functions, and operators.
- Key features include extensibility, data aliasing, and succinct definition of common QC tasks.
- Demonstrated Chemist's utility via NWChemEx's Fock build module interface and a proof-of-concept self-consistent field algorithm.
Conclusions:
- Chemist offers a solution for managing complexity in quantum chemistry software.
- The library enhances accessibility, maintainability, and reusability of QC code.
- Chemist facilitates the development of advanced QC algorithms, including those with uncertainty propagation.
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