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

[Noel O'B. <bao...@gm...>]

Yes - sounds great. And I see Geoff Hutchison is involved too.

- Noel

On 15 October 2017 at 08:59, Karol Langner <kar...@gm...> wrote:

> 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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>
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