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Epistemic issues in computational reproducibility: software as the elephant in the room


Computational reproducibility (i.e. issues of reproducibility stemming from the computer as a scientific tool) possesses its own dynamics and narratives of crisis. Alongside the difficulties of computing as an ubiquitous yet complex scientific activity, computational reproducibility suffers from a naive expectancy of total reproducibility and a moral imperative to embrace the principles of free software as a non-negotiable epistemic virtue. We argue that the epistemic issues at stake in actual practices of computational reproducibility are best unveiled by focusing on software as a pivotal concept, one that is surprisingly often overlooked in accounts of reproducibility issues. Software is not only about designing and coding but also about maintaining, supporting, distributing, licensing, and governance; it is not only about developers but also about users. We focus on openness debates among computational chemists involved in molecular modeling software packages as empirical grounding for our argument. We then identify and analyse four epistemic characteristics (transparency, consistency, sustainability and inclusivity) as key to the role of software in computational reproducibility.

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  1. As per the wording of an anonymous reviewer.

  2. On computational templates and computational tractability, see Humphreys (2004).

  3. We thank a anonymous reviewer for suggesting “documentation” as yet another layer. While we agree that a variety of epistemic concerns may arise from such a layer, we have chosen, based on our case study corpus, to account for the documentation layer within what we have named the “package” layer.


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The authors gratefully acknowledge the Science History Institute (Philadelphia) for a fellowship during which some of this research had been pursued. This research project is being supported by a grant from the MSH Lorraine, France.

We are indebted to both anonymous reviewers for their valuable suggestions, which have clearly improved, in our view, this paper.

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Correspondence to Alexandre Hocquet.

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This article belongs to the Topical Collection: Philosophical Perspectives on the Replicability Crisis, Guest Editors: Mattia Andreoletti, Jan Sprenger

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Hocquet, A., Wieber, F. Epistemic issues in computational reproducibility: software as the elephant in the room. Euro Jnl Phil Sci 11, 38 (2021).

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  • Computational reproducibility
  • Software
  • Computational chemistry
  • Transparency
  • Consistency
  • Sustainability
  • Inclusivity