Cuby is a set of computational chemistry tools written in ruby. Now it comes in version 3, rewritten from scratch.
Although Cuby is used for calculations, it does very little of them itself. It calls external software to do the calculation and work with these results. Cuby provides an unified way how to run calculations in many popular computational chemistry programs and it can combine the results in more advanced protocols. Software supported in Cuby is listed on page Interfaces. There is a good reason to divide the work this way - the specialized programs efficiently do what they are made for, while Cuby provides the high-level interface written in high-level language and simulation protocols not available in many codes. Cuby also provides various tools facilitating preparation of calculation and analysis of the results.
The definition of what cuby is depends on your point of view. For users, it is a package of programs for running calculations. For developers, cuby is much more - it is a framework that provide high-level access to different computational methods and thus allows easy creation of new functions.
If you have some experience with previous versions of cuby, read News in version 3 first.
- Modules (cuby executables)
- File formats
- Atom selection expressions
- Programmer's manual