Friday, 2 November 2007

ANN: cclib 0.8 released - parsers and algorithms for comp chem

On behalf of the cclib development team, I am pleased to announce that cclib 0.8 is now available for download.

cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro and PC GAMESS. A paper is currently in press.

The main changes in this release are:
* the addition of a Molpro parser
* support for writing data to/from files as JSON
* API additions: charge, multiplicity, Natural Orbital coefficients
* New method: Lowdin population analysis
* use of Numpy instead of Numeric

Among other data, cclib extracts:
* coordinates and energies
* information about geometry optimization
* atomic orbital information
* molecular orbital information
* information on vibrational modes
* the results of a TD-DFT calculation

cclib also provides some calculation methods for interpreting the electronic properties of molecules using analyses such as:
* Mulliken and Lowdin population analyses
* Overlap population analysis
* Calculation of Mayer's bond orders.

For more information see our website, read the tutorial, or send us an email.


Felix said...

so how about TURBOMOLE or COLUMBUS?
anyway I will remember the library if I'll ever do something with one of the packages you talked about

baoilleach said...

There's already been some work on a Turbomole parser, and I think more is planned. The writing of other parsers relies on the interest of the developers, and our access to various programs. For example, the next release will include a parser for Orca which is used by one of developers. We welcome contributions of course.

The coolest thing about cclib is that it allows computational chemists to write software which will work with the output of any of these programs, and which will keep working as new versions come out.