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AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

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Relational database

A relational database is a (most commonly digital) database based on the relational model of data, as proposed by E. F. Codd in 1970. A system used to maintain relational databases is a relational database management system (RDBMS). Many relational database systems are equipped with the option of using SQL (Structured Query Language) for querying and updating the database. The term "relational database" was first defined by E. F. Codd at IBM in 1970. Codd introduced the term in his research paper "A Relational Model of Data for Large Shared Data Banks".

Relational model

The relational model (RM) is an approach to managing data using a structure and language consistent with first-order predicate logic, first described in 1969 by English computer scientist Edgar F. Codd, where all data is represented in terms of tuples, grouped into relations. A database organized in terms of the relational model is a relational database.

Object–relational impedance mismatch

Object–relational impedance mismatch creates difficulties going from data in relational data stores (relational database management system [“RDBMS”]) to usage in domain-driven object models. Object-orientation (OO) is the default method for business-centric design in programming languages. The problem lies in neither relational nor OO, but in the conceptual difficulty mapping between the two logic models. Both are logical models implementable differently on database servers, programming languages, design patterns, or other technologies.

Object–relational database

An object–relational database (ORD), or object–relational database management system (ORDBMS), is a database management system (DBMS) similar to a relational database, but with an object-oriented database model: objects, classes and inheritance are directly supported in database schemas and in the query language. In addition, just as with pure relational systems, it supports extension of the data model with custom data types and methods. An object–relational database can be said to provide a middle ground between relational databases and object-oriented databases.

Workflow

A workflow consists of an orchestrated and repeatable pattern of activity, enabled by the systematic organization of resources into processes that transform materials, provide services, or process information. It can be depicted as a sequence of operations, the work of a person or group, the work of an organization of staff, or one or more simple or complex mechanisms. From a more abstract or higher-level perspective, workflow may be considered a view or representation of real work.

Database

In computing, a database is an organized collection of data (also known as a data store) stored and accessed electronically through the use of a database management system. Small databases can be stored on a , while large databases are hosted on computer clusters or cloud storage. The design of databases spans formal techniques and practical considerations, including data modeling, efficient data representation and storage, query languages, security and privacy of sensitive data, and distributed computing issues, including supporting concurrent access and fault tolerance.

Database normalization

Database normalization or database normalisation (see spelling differences) is the process of structuring a relational database in accordance with a series of so-called normal forms in order to reduce data redundancy and improve data integrity. It was first proposed by British computer scientist Edgar F. Codd as part of his relational model. Normalization entails organizing the columns (attributes) and tables (relations) of a database to ensure that their dependencies are properly enforced by database integrity constraints.

Object–relational mapping

Object–relational mapping (ORM, O/RM, and O/R mapping tool) in computer science is a programming technique for converting data between a relational database and the heap of an object-oriented programming language. This creates, in effect, a virtual object database that can be used from within the programming language. In object-oriented programming, data-management tasks act on objects that combine scalar values into objects. For example, consider an address book entry that represents a single person along with zero or more phone numbers and zero or more addresses.

Database design

Database design is the organization of data according to a database model. The designer determines what data must be stored and how the data elements interrelate. With this information, they can begin to fit the data to the database model. A database management system manages the data accordingly. Database design involves classifying data and identifying interrelationships. This theoretical representation of the data is called an ontology. The ontology is the theory behind the database's design.

Workflow management system

A workflow management system (WfMS or WFMS) provides an infrastructure for the set-up, performance and monitoring of a defined sequence of tasks, arranged as a workflow application. There are several international standards-setting bodies in the field of workflow management: Workflow Management Coalition World Wide Web Consortium Organization for the Advancement of Structured Information Standards WS-BPEL 2.0 (integration-centric) and WS-BPEL4People (human task-centric) published by OASIS Standards Body.