9,054 research outputs found
DEEP: a provenance-aware executable document system
The concept of executable documents is attracting growing interest from both academics and publishers since it is a promising technology for the dissemination of scientific results. Provenance is a kind of metadata that provides a rich description of the derivation history of data products starting from their original sources. It has been used in many different e-Science domains and has shown great potential in enabling reproducibility of scientific results. However, while both executable documents and provenance are aimed at enhancing the dissemination of scientific results, little has been done to explore the integration of both techniques. In this paper, we introduce the design and development of DEEP, an executable document environment that generates scientific results dynamically and interactively, and also records the provenance for these results in the document. In this system, provenance is exposed to users via an interface that provides them with an alternative way of navigating the executable document. In addition, we make use of the provenance to offer a document rollback facility to users and help to manage the system's dynamic resources
Shingle 2.0: generalising self-consistent and automated domain discretisation for multi-scale geophysical models
The approaches taken to describe and develop spatial discretisations of the
domains required for geophysical simulation models are commonly ad hoc, model
or application specific and under-documented. This is particularly acute for
simulation models that are flexible in their use of multi-scale, anisotropic,
fully unstructured meshes where a relatively large number of heterogeneous
parameters are required to constrain their full description. As a consequence,
it can be difficult to reproduce simulations, ensure a provenance in model data
handling and initialisation, and a challenge to conduct model intercomparisons
rigorously. This paper takes a novel approach to spatial discretisation,
considering it much like a numerical simulation model problem of its own. It
introduces a generalised, extensible, self-documenting approach to carefully
describe, and necessarily fully, the constraints over the heterogeneous
parameter space that determine how a domain is spatially discretised. This
additionally provides a method to accurately record these constraints, using
high-level natural language based abstractions, that enables full accounts of
provenance, sharing and distribution. Together with this description, a
generalised consistent approach to unstructured mesh generation for geophysical
models is developed, that is automated, robust and repeatable, quick-to-draft,
rigorously verified and consistent to the source data throughout. This
interprets the description above to execute a self-consistent spatial
discretisation process, which is automatically validated to expected discrete
characteristics and metrics.Comment: 18 pages, 10 figures, 1 table. Submitted for publication and under
revie
A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
In order to make results of computational scientific research findable,
accessible, interoperable and re-usable, it is necessary to decorate them with
standardised metadata. However, there are a number of technical and practical
challenges that make this process difficult to achieve in practice. Here the
implementation of a protocol is presented to tag crystal structures with their
computed properties, without the need of human intervention to curate the data.
This protocol leverages the capabilities of AiiDA, an open-source platform to
manage and automate scientific computational workflows, and TCOD, an
open-access database storing computed materials properties using a well-defined
and exhaustive ontology. Based on these, the complete procedure to deposit
computed data in the TCOD database is automated. All relevant metadata are
extracted from the full provenance information that AiiDA tracks and stores
automatically while managing the calculations. Such a protocol also enables
reproducibility of scientific data in the field of computational materials
science. As a proof of concept, the AiiDA-TCOD interface is used to deposit 170
theoretical structures together with their computed properties and their full
provenance graphs, consisting in over 4600 AiiDA nodes
Sharing and Preserving Computational Analyses for Posterity with encapsulator
Open data and open-source software may be part of the solution to science's
"reproducibility crisis", but they are insufficient to guarantee
reproducibility. Requiring minimal end-user expertise, encapsulator creates a
"time capsule" with reproducible code in a self-contained computational
environment. encapsulator provides end-users with a fully-featured desktop
environment for reproducible research.Comment: 11 pages, 6 figure
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