From: Adam T. <a-t...@st...> - 2006-05-23 01:35:29
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I've committed methods for overlap population and mayer's bond order analyses. Of the (little) testing I've done against known results, these methods produce the correct answers. I've also tested MPA, CSPA, and the density matrix. I'm a little hesitant to say release cclib 0.5 without further testing, which I hope to complete by Wednesday. Feel free to help out if you have time. Also, there is a fair amount of code duplication, which I propose not cleaning up until after the release. Almost there.... :o) Adam |