Re: [cclib-devel] MolSSI + CJSON and cclib

[Karol L. <kar...@gm...>]

I think this is a valuable initiative, please push it forward as much as
possible! Is there any specific input or decision from us (cclib as a
whole) that you would like on this topic?

On Fri, Oct 13, 2017 at 10:41 AM, Eric Berquist <er...@pi...> wrote:

> Hi everyone,
>
> I've been invited to attend the a MolSSI workshop on quantum chemistry
> schema at LBNL on 11/30 and 12/1; I've attached a PDF of the solicitation.
> Here is Daniel Smith's email to me:
>
>
>> During a MolSSI Interoperability Workshop this year, one topic that came
>> up was an interoperable schema between various quantum chemistry programs
>> so that users and developers could have a unified interface to move data in
>> and out of these very large programs as opposed to processing ASCII files
>> and building custom inputs. To this end, we have been tweaking a base
>> schema and talking to the creators of the many different schema already out
>> there in the hope of unifying these diverse groups. We hope to pull in
>> approximately 30 quantum chemistry developers from a broad set of
>> backgrounds and programs to make this a reality.
>>
>> The current version and primary discussion of the schema can be found on
>> GitHub here: https://github.com/MolSSI/QC_JSON_Schema
>>
>> We would encourage your entire community to discuss the schema in its
>> current form in order to spur more discussion and tune the overall scope of
>> the schema on the GitHub page, otherwise feel free to email me back
>> personally if you have any questions. For the workshop participant, we are
>> looking for one developer that would represent your community to help
>> finalize the schema and decide on future governance and communication plans.
>>
>
> As of right now, I am not representing cclib since we should come to some
> census decision about our path. I do feel it gives us more exposure, which
> is good, and would push development a bit, which could be a pro or a con.
> We are well-positioned to implement (now or soon) all of their requirements
> (https://github.com/MolSSI/QC_JSON_Schema/blob/master/Requirements.md),
> especially for QM packages that will certainly not support the schema
> directly. A substantial amount of work was already done by Sanjeed during
> GSoC last year as part of CJSON, which itself is being unified. Our
> transition to more modular attributes, which we've already started
> discussing, can only make this easier.
>
> Their repository is just a few Markdown files and is worth reading. As far
> as what our obligation would be, I think it would be to implement their
> spec, with their development assistance if need be. Implicit in my
> invitation to the workshop is that I'd do most of the heavy lifting. In
> particular, since large data (MO coefficients, densities, response vectors,
> ...) will need to be stored, we will probably need an HDF5 interface that
> can be optional, similar to how our other bridges are already optional. One
> question is whether or not there will be a fallback non-binary
> representation for these fields.
>
> Please let me know your thoughts/questions/suggestions/concerns.
>
> Eric
>
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