Wieber, Frederic and Hocquet, Alexandre (2026) A Portrait of the Scientist as a User: Openness and Temporality of Scientific Software. [Preprint]
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Abstract
This paper focuses on the relationships between scientists and software. We propose to view the field of computational chemistry as a particular ‘repertoire’ where software is central and where interactions among practitioners involve disputed visions of software openness. We argue the multifaceted category of ‘users’ is key to understanding these visions of openness. Our aim is thus to discuss how the computational chemistry community evolves in its relationship to software packages. Throughout our paper, the notion of ‘users’ becomes more complex, all along the commodification of programs into packages and the increasing complexity of the packages themselves. We relate four different vignettes from the history of computational chemistry, spanning from 1962 to 2024, to illustrate how visions of openness and user agency evolve. These include a software-sharing initiative, controversies over licensing and user management, and debates about an AI tool in the field. Ultimately, the paper explores how these dynamics contribute to inequity in how scientists engage with computational tools. A general trend of dispossession of agency of users in their relationship with a piece of software is finally put forward.
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| Item Type: | Preprint | |||||||||
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| Keywords: | openness ; software ; epistemic inequity ; user | |||||||||
| Subjects: | Specific Sciences > Chemistry Specific Sciences > Computation/Information Specific Sciences > Artificial Intelligence General Issues > Computer Simulation General Issues > History of Science Case Studies |
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| Depositing User: | M Alexandre Hocquet | |||||||||
| Date Deposited: | 03 May 2026 16:19 | |||||||||
| Last Modified: | 03 May 2026 16:19 | |||||||||
| Item ID: | 29441 | |||||||||
| Subjects: | Specific Sciences > Chemistry Specific Sciences > Computation/Information Specific Sciences > Artificial Intelligence General Issues > Computer Simulation General Issues > History of Science Case Studies |
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| Date: | 2026 | |||||||||
| URI: | https://philsci-archive.pitt.edu/id/eprint/29441 |
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