[Openchemistry-developers] Some queries regarding cclib projects

[Kunal Sharma]

Hello,

This is my second mail regarding GSoC'17 and I had some queries about the
cclib projects. Please let me know your thoughts about the following so
that I can finalize my project.

*1. Machine Learning applied to parsing computational chemistry output: *Since
parser is used to get a very specific output from a specific input, what is
it that we expect from the final ML pipeline. Do we want it to get all the
available data from an output file (like most
(if not all) of the parameters mentioned in data.py)?2. Refactoring parser
and Implementing new parsers: I was looking into this and saw that you
thought about an approach which utilized decorators and partial parsing of
the file, but maybe it was dropped? Also, can you please provide a list of
the parsers you would like to extend in cclib in this GSoC and, if
possible, some example output files of the respective parsers. (I couldn't
find an output molden file, since I have only used molden for modelling and
editing the Z-Matrix and not for any analysis).

*I was thinking that given the overall duration of GSoC I would like to
attempt to do more than one project (Combining two projects). What are your
thoughts on this? Given the duration, would it be possible?*

Meanwhile I will let you know about how I plan to implement the projects I
am interested in and get your ideas on the same. Please let me know on how
I should do this? I can either mail it to you or I can start with an
initial draft of the proposal?

Thank you,
Kunal Sharma
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