CMaize: Simplifying inter-package modularity from the build up

There is a growing desire for inter-package modularity within the chemistry software community to reuse encapsulated code units across a variety of software packages. Most comprehensive efforts at achieving inter-package modularity will quickly run afoul of a very practical problem, being able to co...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-03, Vol.160 (9)
Main Authors: Crandall, Zachery, Windus, Theresa L., Richard, Ryan M.
Format: Article
Language:English
Subjects:
C++ (programming language)
Chemical physics
Computational chemistry
High performance computing
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
MATHEMATICS AND COMPUTING
Metadata
Modularity
Parallel computing
Robustness
Software engineering
Software packages
Software reuse
Sustainable architecture
Theoretical computer science
Writing
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Summary:There is a growing desire for inter-package modularity within the chemistry software community to reuse encapsulated code units across a variety of software packages. Most comprehensive efforts at achieving inter-package modularity will quickly run afoul of a very practical problem, being able to cohesively build the modules. Writing and maintaining build systems has long been an issue for many scientific software packages that rely on compiled languages such as C/C++. The push for inter-package modularity compounds this issue by additionally requiring binary artifacts from disparate developers to interoperate at a binary level. Thankfully, the de facto build tool for C/C++, CMake, is more than capable of supporting the myriad of edge cases that complicate writing robust build systems. Unfortunately, writing and maintaining a robust CMake build system can be a laborious endeavor because CMake provides few abstractions to aid the developer. The need to significantly simplify the process of writing robust CMake-based build systems, especially in inter-package builds, motivated us to write CMaize. In addition to describing the architecture and design of CMaize, the article also demonstrates how CMaize is used in production-level software.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0196384