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
