DATABOOK : a standardised framework for dynamic documentation of algorithm design during Data Science projects

This paper proposes a standard documentation framework for Data Science projects, called Databook. It is a result of five years of action-research on multiple projects in several sectors of activity in France, and of a confrontation of standard theoretical Data Science processes, such as CRISP_DM, with the reality of the field. As a vector for knowledge sharing and capitalisation, the Databook has been identified as one of the main facilitators of Human Data Mediation. Transformed into an operational prototype of simple and minimalist documentation, it has since been tested then on about a hundred Data Science projects, has proven its benefits for the internal and external efficiency of Data Science projects, and can be turned into a more ambitious standard framework for data patrimony valorisation and data quality governance.

Using Mathematica as a platform for crystallographic computing

A comprehensive Mathematica package for crystallographic computations, MaXrd, has been developed. It comprises space-group representations based on International Tables for Crystallography, Vol. A, together with scattering factors from XOP and cross sections from xraylib. Featured functionalities include calculation of structure factors, linear absorption coefficients and crystallographic transformations. The crystal data used by MaXrd are normally generated from external .cif files. The package comes with a dynamic documentation seamlessly integrated with the Mathematica system, including code, examples, details and options. From the onset, minimal Mathematica experience is required to make use of the package. It may be a helpful supplement in research and teaching where crystallography and X-ray diffraction are essential. Although Mathematica is a proprietary software, all the code of this package is open source. It may easily be extended to cover user-specific applications.

Continuous Flow Charts

The current concept of the flow chart for documenting a computer program seems to be more heavily influenced by its business data processing background than by its mathematically oriented inception. The result of this is a loss of definition which inhibits further developments in program documentation. This paper proceeds from an analysis of the structure of a program and how this structure is represented by a flow chart to derive an extension of this: continuous flow charts. A continuous flow chart, which may be constructed from a conventional flow chart by removing its points of (flow) discontinuity, is shown to be a form of docu mentation ideally suited for large-scale programs that by their nature involve complex logic (such as a war-game simulation). The motivation for continuous flow charting is the pos sibility of dynamic documentation arising from a set of such flow charts. That is, the requirements suggested in this paper for a flow chart to be called continuous pro vide an inductive definition for the members of a set of levels of documentation of a simulation (such that the ease of a user's level to level transition of understanding [the logic depicted] is maintained). Such a set would have, at its highest level, a flow chart picturing the overall logic of the entire simulation, and, at successively lower levels it would contain flow charts describing smaller portions of the program in greater detail. An actual machine-language program would constitute the lowest level of documentation in this set. Since the creation of such a set of continuous flow charts can be started from either the highest level or the lowest level, then this procedure should serve equally well for either developing a complex program from its most basic logical conception, or for documenting such a program as has already been written.