C# 3.0 makes OCL redundant!

Other than its 'platform independence' the major advantages of OCL over traditional Object Oriented programming languages has been the declarative nature of the language, its powerful navigation facility via the iteration operations, and the availability of tuples as a first class concept. The recent offering from Microsoft of the "Orcas" version of Visual Studio with C# 3.0 and the Linq library provides functionality almost identical to that of OCL. This paper examines and evaluates the controversial thesis that, as a result of C# 3.0, OCL is essentially redundant, having been superseded by the incorporation of its advantageous features into a mainstream programming language

optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs

In recent decades, improvements in algorithms, hardware, and theory have enabled crystalline materials to be studied computationally at the atomistic level with great accuracy and speed. To enable dissemination, reproducibility, and reuse, many digital crystal structure databases have been created and curated, ready for comparison with existing infrastructure that stores structural characterizations (e.g., diffraction) of real crystals. Each database will typically have a bespoke, stateless, web-based Application Programming Interface (API); users can submit a query via specially-crafted URLs. Such esoteric and specialized APIs incur maintenance and usability costs upon both the data providers and consumers, who may not be software specialists. The OPTIMADE API specification (Andersen et al., 2020, 2021), released in July 2020, aimed to reduce these costs by designing a common API for use across a consortium of collaborating materials databases and beyond. Whilst based on the robust JSON:API standard (Katz et al., 2015), the OPTIMADE API specification presents several domain-specific features and re- quirements that can be tricky to implement for non-specialist teams. The repository presented here, optimade-python-tools, provides a modular reference server implementation and a set of associated tools to accelerate the development process for data providers, toolmakers and end-user

Teaching computer language handling - From compiler theory to meta-modelling

Most universities teach computer language handling by mainly focussing on compiler theory, although MDA (model-driven architecture) and meta-modelling are increasingly important in the software industry as well as in computer science. In this article, we investigate how traditional compiler theory compares to meta-modelling with regard to formally defining the different aspects of a language, and how we can expand the focus in computer language handling courses to also include meta-model-based approaches. We give an outline of a computer language handling course that covers both paradigms, and share some experiences from running a course based on this outline at the University of Agder

Enabling the Collaborative Definition of DSMLs

International audienceSoftware development processes are collaborative in nature. Neglecting the key role of end-users leads to software that does not satisfy their needs. This collaboration becomes specially important when creating Domain-Specific Modeling Languages (DSMLs), which are (modeling) languages specifically designed to carry out the tasks of a particular domain. While end-users are actually the experts of the domain for which a DSML is developed, their participation in the DSML specification process is still rather limited nowadays. In this paper we propose a more community-aware language development process by enabling the active participation of all community members (both developers and end-users of the DSML) from the very beginning. Our proposal is based on a DSML itself, called Collaboro, which allows representing change proposals on the DSML design and discussing (and tracing back) possible solutions, comments and decisions arisen during the collaboration

Roadmap on Machine learning in electronic structure

AbstractIn recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century

Shared Metadata for Data-Centric Materials Science

The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-data principles (Findable, Accessible, Interoperable, and Reusable) must not be too narrow. Besides, the wider materials-science community ought to agree on the strategies to tackle the challenges that are specific to its data, both from computations and experiments. In this paper, we present the result of the discussions held at the workshop on "Shared Metadata and Data Formats for Big-Data Driven Materials Science". We start from an operative definition of metadata, and what features a FAIR-compliant metadata schema should have. We will mainly focus on computational materials-science data and propose a constructive approach for the FAIRification of the (meta)data related to ground-state and excited-states calculations, potential-energy sampling, and generalized workflows. Finally, challenges with the FAIRification of experimental (meta)data and materials-science ontologies are presented together with an outlook of how to meet them

Roadmap on Machine learning in electronic structure

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century.</p

Roadmap on machine learning in electronic structure

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century