cclib/cclib — pull request #29 by ATenderholt (2014-02-09 23:13:55+00:00)
Title: Convert optdone from bool to list

These changes allows Gaussian calculations with multiple geometry optimizations (e.g. Opt=ModRedundant and possibly IRCs) to be completely parsed.

The optdone list stores the index of atomcoords, scfenergies, and geovalues when an individual optimization has converged.