Common workflows for computing material properties using different quantum engines

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods aiming to solve similar problems is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use any one for a given task. Leveraging recent advances in managing reproducible scientific workflows, we demonstrate how developing common interfaces for workflows that automatically compute material properties can tackle the challenge mentioned above, greatly simplifying interoperability and cross-verification. We introduce design rules for reproducible and reusable code-agnostic workflow interfaces to compute well-defined material properties, which we implement for eleven different quantum engines and use to compute three different material properties. Each implementation encodes carefully selected simulation parameters and workflow logic, making the implementer's expertise of the quantum engine directly available to non-experts. Full provenance and reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure. All workflows are made available as open-source and come pre-installed with the Quantum Mobile virtual machine, making their use straightforward. This entry contains all data and scripts to reproduce the figures of the corresponding scientific paper.

基于密度泛函理论（density-functional theory）的电子结构模拟，用于预测材料物性现已成为常规通用的研究手段，这在一定程度上得益于可用模拟软件包的数量与鲁棒性稳步提升。此类面向同类问题的代码与方法体系，既是裨益亦是桎梏：尽管它们为交叉验证提供了绝佳契机，但因各自采用迥异的方法、算法与范式，使得针对特定任务选择、掌握并高效使用任一工具都颇具挑战。依托当前可复现科学工作流管理领域的最新进展，我们展示了如何开发面向自动计算材料物性的通用工作流接口，以攻克上述难题，大幅简化互操作性与交叉验证流程。我们提出了可复现、可复用且与代码无关的物性计算工作流接口设计规范，并针对11种不同的量子引擎（quantum engines）完成了适配实现，同时将其用于三类不同材料物性的计算。每套实现均封装了精心遴选的模拟参数与工作流逻辑，将量子引擎开发者的专业经验直接赋能给非专业用户。借助AiiDA基础设施，所有工作流的完整溯源性与可复现性均得到保障。所有工作流均以开源形式发布，并预先集成于Quantum Mobile虚拟机中，可直接便捷使用。本数据集包含复现对应学术论文图表所需的全部数据与脚本。