.. chemlab documentation master file, created by sphinx-quickstart on Sun Nov 18 21:31:35 2012. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. Welcome to chemlab's documentation! =================================== :Webpage: https://chemlab.github.com/chemlab :Project Page: https://github.com/chemlab/chemlab :Mailing List: `python-chemlab.googlegroups.com `_ :Downloads: https://chemlab.github.com/chemlab Chemlab is a library that can help the user with chemistry-relevant calculations using the flexibility and power of the python programming language. It aims to be well-designed and pythonic, taking inspiration from project such as numpy and scipy. Chemlab long term goal is to be: - **General** Chemistry is a huge field, chemlab wants to provide a general ground from where to build domain-specific tools and apps. - **Array oriented** most operations and data structures are based on numpy arrays. This let you write compact and efficient code. - **Graphic** chemlab integrates a 3D molecular viewer that is easily extendable and lets you write your own visualization tools. - **Interoperable** chemlab wants to be interoperable with other chemistry programs by reading and writing different file formats and using flexible data structures. - **Fast** Even if python is known to be slow every effort should be made to make chemlab 'fast enough', by using effectively numpy arrays and efficient data structures. When everything else fails we can still write the hard bits in C with the help of cython. Current Status -------------- Computational and theoretical chemistry is a huge field, and providing a program that encompasses all aspect of it is an impossible task. The spirit of chemlab is to provide a common ground from where you can build specific programs. For this reason it includes an :doc:`fully programmable ` molecular viewer. Chemlab includes a lot of utilities to programmatically download and generate geometries. The molecular viewer is very fast (it can easily *animate* ~100000 spheres) and the design is simple and flexible. For more information about the newest features check out the release notes in the :doc:`whatsnew` document. Chemlab is developer-friendly, it provides good documentation and has an easy structure to get in. Feel free to send me anything that you may do with chemlab, like supporting a new file format, a new graphic renderer, a nice example, even if you don'think it's perfect. Send an email to the `mailing list `_ or file an issue on the github page to discuss any idea that comes to your mind. Get involved! .. _user-manual: User Manual ----------- .. toctree:: whatsnew **Table of Contents** .. toctree:: :maxdepth: 2 installation core io graphics db ipython gromacs Reference Documentation ----------------------- **Packages** .. toctree:: :maxdepth: 2 api/chemlab.core api/chemlab.io api/chemlab.graphics api/chemlab.db api/chemlab.utils License ------- Chemlab is released under the `GNU GPLv3 `_ and its main developer is Gabriele Lanaro.