Collaborative software developments

Of the PC-based packages, PSIDOM is one that has been aimed especially at collaborative software developments. There are PsiGen interfaces to the CA Registry File (PsiCAS in STN Express) to ORAC (PsiORAC) to Derwent data... 

D Souza98] D Souza, D. 1998. Interfaces, collaborations, refinements, and frameworks in Catalysis. Software Development, March Journal of 00 Programming, May. See also http //www.iconcomp.com/papers/catalysis-overview/catalysis-overview.pdf. 

ELVES has been developed as an expert system, by James Holton and Tom Alber, to go from data collection frames to structure without human intervention and will obviate the need for intermediate space-group determination described above. Very recently, 12 different European sites have been collaborating to develop a software package known as DNA (automateD collectioN of datA) for the automatic collection and indexing of macromolecular diffraction data. Further information is available at the web site www.dna.ac.uk. 

Most crystallographic programs arose in academic labs from the vision of their author and the help of a small number of collaborators. The authors maintain various levels of access to their source code. The open source model is an alternative. According to the Open Source Initiative (www.opensource.org) The basic idea behind open source is very simple When programmers can read, redistribute, and modify the source code for a piece of software, the software evolves. People improve it, people adapt it, people fix bugs. And this can happen at a speed that, if one is used to the slow pace of conventional software development, seems astonishing... ... 

Practising combinatorial chemistry enables companies to produce thousands of potential leads for a fraction of the cost of producing the same number of leads by traditional chemistry. This is probably why so many companies, in excess of 180, are involved in the field. These companies can be divided into four major categories, depending on their use of combinatorial chemistry—library makers, library value-adders, library users and finally hardware/software developers. The industry is, therefore, fragmented with no clear leadership position enjoyed by any single company. This also probably accounts for why the field is so rich in alliances and collaborations, whose value exceeds a few billion dollars and which occur among at least 130 of the 180 companies involved in combinatorial chemistry. 

CRI has close collaborations with most third-party software vendors and research software development groups. These collaborative efforts tune and codevelop applications for CRI products. The complete list of chemistry applications available on the Y-MP and C90 vector supercomputers is nearly everything. CRI has entered the MPP arena, and efforts there are progressing. Again, if past performance in the computational chemistry application area is any indication, we can expect CRI to expand the number of MPP chemistry applications. The hardware characteristics of the T3D and the software development environment provided by UNICOS will facilitate the expansion of computational chemistry applications by the company s experienced staff. CRI has also partnered with several supercomputer centers on a collaborative basis to port and optimize key applications for the T3D. 

Distributed Software Development. Gutwin, et al. interviewed open source developers to learn more about the mechanisms that underlie their collaboration [5]. In their study, they found that developers do maintain awareness of one another, and that text-based communication (e.g., mailing lists and chat systems) is the primary vehicle for maintaining it. Along the same lines, LaToza s study claims that 40% of a developer s time is devoted to communicating about code [6]. 

Even so, the closeness of the two disciplines has not facilitated their practitioners work. One of the most significant problems is that there is little knowledge and communication about each others jobs, even though they are supposed to work together and collaborate on developing software applications. Both communities use... 

Collaborative software currently on the market is largely based on the project management model, and merely provides tools for management of information generate in the process of development, design and manufacture. It is not only unable to guide designers, but its ability to shorten product development time is quite limited. 

Over the last thirty years, international collaboration and cooperation on a scale rarely witnessed in science has led to the development of several very sophisticated software packages for ab initio molecular electronic structure calculations. In the early days, such packages were freely distributed amongst workers in the field. Today, you buy executable code, a licence and professional documentation just as with any software package. 

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