Publication date: Oct 29, 2021
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.
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File name | Size | Description |
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README.md
MD5md5:25735886ad19ff420de39d716fb5f02c
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7.4 KiB | A file describing the contents of the `aiida-common-workflows.zip` file and instructions on how to reproduce the plots as well as instructions on recreating the data from the `aiida-common-workflows.aiida` AiiDA export archive. |
aiida-common-workflows.aiida
MD5md5:fdd5aebd182001985b93cc8251bcf940
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1.2 GiB | An AiiDA export archive that contains all the raw data from which the curated data and plots have been generated. |
aiida-common-workflows.zip
MD5md5:4f5e674fdd5a94d51895473c7d9b471a
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51.2 KiB | A zip file that contains all the scripts necessary to reproduce the curated data from the provided AiiDA archive and reproduce the plots from that curated data. |
2021.181 (version v2) [This version] | Oct 29, 2021 | DOI10.24435/materialscloud:2a-yh |
2021.73 (version v1) | May 11, 2021 | DOI10.24435/materialscloud:nz-01 |