Providing Python

The Python programming language has become very popular in the scientific computing world in the last few years. In Chemistry we have always provided a wide range of compilers for the widely used scientific languages Fortran and C, but our Python offerings have been more patchy. Different machines had different versions of Python available, and the same Python modules were not always available everywhere.
Recently we’ve made an effort to fix this by making a standard installation available on as many machines as we can. We’re using the Anaconda Python distribution for this. Anaconda provides an up to date version of Python along with hundreds of popular modules for scientific computing. The current release comes in both a Python 2 and a Python 3 version so both the old and new languages are supported. It’s also redistributable and comes with an excellent installer so we should be able to continue to make it available on new machines as we get them.
Currently Anaconda is available on every compute cluster other than a couple of the very old ones, and also on the Ubuntu 14.04 Linux workstations. To use Anaconda load the appropriate environment module
module add anaconda/python2
module add anaconda/python3
The next version of Anaconda is supposed to install even on the older machines so when that comes along we’ll install it on those too.

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