From: Adam T. <a-t...@st...> - 2007-07-11 01:09:09
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For those of you who haven't been paying attention to the svn logs, I've started work on a new parser for the ORCA package. Currently, it supports all (most?) of the things I need for PyMOlyze, but it's missing a few things (scf convergence comes to mind) that GaussSum probably wants. I haven't added any tests because the testing framework seems to be broken. I've also updated the wiki developement parser page with what I have. Is there anything that needs to be completed before it's considered for inclusion in the next cclib release? I'm hoping to get scf convegence and frequencies in the next day or so. Adam |