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.

计算可再现性（即源于计算机作为科学工具的可再现性问题）具有自身的动态和危机叙事。除了将计算作为普遍存在的但复杂的科学活动所带来的困难之外，计算可再现性还遭受着对总可再现性的天真期望以及将自由软件的原则视为不可转让的认识论美德的道德要求。我们认为，通过将软件作为一个关键概念，可以最好地揭露计算可重现性实际实践中所涉及的认识论问题，而在可重现性问题中，这一问题却常常被人们忽略了。软件不仅涉及设计和编码，还涉及维护，支持，分发，许可和治理。它不仅与开发人员有关，而且与用户有关。我们将重点放在分子建模软件包所涉及的计算化学家之间的开放性辩论上，以此作为我们论证的经验基础。然后，我们确定并分析四个认知特征（透明度，一致性，可持续性和包容性），这些特征是软件在计算可重复性中的作用的关键。