W0174

Crystallographic Software from the NIST Center for Neutron Research. Brian H. Toby, NIST Center for Neutron Research, Gaithersburg, MD 20899-8562.

Production of various types of crystallographic software has been a very enjoyable pursuit over my 2+ decades in crystallography. During this period, much has changed: When I started, we used computer cards. Back then, computer time was far too valuable to waste. Now, the reverse is usually true. Saving time for the user and programmer has become far more important than computational efficiency. Back in the 1970's, it seemed that most crystallographers could program -- at least to read through a FORTRAN program and or perhaps to reformat a data file. Now, programming skills seem increasingly rare. One thing has not changed: support for programming efforts remains lackluster.

In this talk, I will review some of my on-going software projects: EXPGUI, CMPR, CIFtools and more. I'll also summarize what I am paid to do and some of my perspectives on software development. Points for discussion are: What are the software needs within the crystallographic community? How should programming efforts be organized? What are the incentives to make these goals happen?