Powder CIF applications and development
An initiative of the Commission starting in the 2021-23 'triennium' is the promotion of good practice in the use of the powder CIF (pdCIF) standard, including validation and analysis tools. Outcomes from this initiative are available from this page.
We begin with a powder data visualisation program developed by Matthew Rowles.
A program for the visualisation of diffraction data in pdCIF format
Crystallographic Information Framework (CIF; https://www.iucr.org/resources/cif) files are a way of storing crystallographic information in a standard human- and machine-readable format. This program is focussed on visualising powder diffraction data stored in CIF format, and, in particular, serial or in situ/operando data. A series of macros for producing pdCIF files for the TOPAS software suite is also available.
pdCIFplotter is written in Python 3 and is available for download and installation from github and PyPI. For ease of use, pdCIFplotter can be downloaded as a zip file containing a Windows executable file and all necessary library files. If you do wish to install from source, installation instructions are available on the github page. Installation via pip will automatically download and install all required dependencies. After installation, the program can be started from the command line with the command 'pdcifplotter', or a shortcut can be made in your desktop environment. Currently, Windows installation of the key dependency PyCifRW requires Microsoft Visual C++ 14.0 or greater; Linux and Mac operating systems should already have the required compiler. If you don’t have the compiler or do not wish to install it, 3rd party precompiled files are available. pdCIFplotter is made available under the Apache 2.0 licence.
- Pypi link: https://pypi.org/project/pdCIFplotter/
- Github link: https://github.com/rowlesmr/pdCIFplotter
- TOPAS macro link: http://topas.dur.ac.uk/topaswiki/doku.php?id=out_pdcif
These pages are maintained by the Commission Last updated: 16 Mar 2022