cclib in Debian

August 29, 2011 at 11:47 AM | categories: cclib, debian | View Comments

I'm involved in the development of cclib, which is a Python library for parsing computational chemistry output files, and progress has been sporadic at best. Nonetheless, after a few years the version number is above 1.0, the interface is quite stable and most of the commits now are bugfixes. More importantly, it seems we have acquired quite a bit of users, especially via GaussSum and QMForge, which are basically graphical user interfaces for cclib. This year I decided it is time to finally introduce cclib into Debian, my Linux distribution of choice.

Although I've used Debian for many years, I've never built packages or maintained them. My entry points were the debichem packaging group, the Debian mentors website, and of course the maintainer's guide. All these were very helpful in getting the job done efficiently.

So, I'm happy to report that Debian users (of the current testing distribution, aka wheezy) can install cclib even easier than before, by typing one command at the terminal:

aptitude install cclib

or via their favorite software package manager. This actually installs two packages, python-cclib containing the core Python module, and cclib which carries the user scripts. Due to current and possible future conflicts in names, these user scripts have prefixed with cclib-; that means that instead of ccget users run cclib-ccget and that cda has been changed to cclib-cda.

If you are also interested in the logfiles distributed with cclib and the accompanying unittests, you will need to install cclib-data from the non-free repository. This is due to copyright issues, since the log files created by many computational chemistry programs are not free to use and distribute under all conditions (see debichem-devel mailing list from July 2011 for the relevant discussion).

Using cclib within Python is the same as always. For examples, with all packages installed you can type this in the interpreter:

>> import cclib
>> cclib.test.testall()

which should run the whole cclib unittest suite.

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