cclib: a library for package-independent computational chemistry algorithms.
There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum.
O'Boyle
Noel M
NM
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom. noel.oboyle2@mail.dcu.ie
Tenderholt
Adam L
AL
Langner
Karol M
KM
D000465:Algorithms; D003198:Computer Simulation; D016208:Databases, Factual; D007256:Information Systems; D008956:Models, Chemical; D012984:Software