[Openchemistry-developers] Some queries regarding cclib projects

[Adam Tenderholt]

Hi Kunal,

Geoff covered everything pretty well. Other than providing a correct link
to our application guidelines (
http://wiki.openchemistry.org/Applying_to_GSoC), I'll just add that the
project ideas on the wiki are just that—ideas. It's up to you to write a
proposal, so feel free to combine ideas so that you find the project
exciting with realistic milestones.

Adam


On Mon, Mar 13, 2017 at 10:47 AM Geoffrey Hutchison <
geoff.hutchison at gmail.com> wrote:

> Hi Kunal,
>
> Thanks for your message. I think Adam and/or Karol can comment more, but
> I'll give some in-line comments to your message.
>
> *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)?
>
>
>
> Right. The question is whether it's possible to teach a ML model to find
> all available data mentioned in data.py. This is clearly more of a research
> project than some of the other ideas.
>
>
> 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 ...
>
>
> There are a lot of example files in the cclib data repository:
> https://github.com/cclib/cclib-data
>
> I think the idea here is that you would choose which parsers you'd want to
> refactor and/or add. There are, after all, no end to the number of
> computational packages.
>
>
> *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?*
>
>
>
> It depends a bit on the projects, but I can imagine these two projects
> could be blended (e.g., refactoring and adding new parsers while trying the
> ML approach).
>
> As for the application, here's a guide on the wiki:
> https://github.com/cclib/cclib-data
>
> We usually recommend students start a proposal with Google Docs (or
> something similar) and share with mentors/admins to get feedback.
>
> Hope that helps,
> -Geoff
>
>
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