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

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

Yes, looking forward to being there!

On Fri, Nov 17, 2017 at 8:02 AM, Eric Berquist <er...@pi...> wrote:

> Based on the schedule and working group outlines, I think we will learn a
> lot more by the time the workshop is done, and I'll write up with a
> detailed report for us. Right now, I think the most we can ask for is a
> well-defined schema with good documentation, which would be more useful to
> us than monetary support.
>
> I can't think of any other input right now specifically for MolSSI. We're
> all reasonably responsive for communication, in case they require something
> from us. Since we've been discussing it recently with external pushes to
> add more attributes and metadata, we should set a target date for releasing
> v2.0. I think it should be either when we have an initial implementation of
> the MolSSI spec, or the end of spring 2018, whichever comes first. That
> means we should set a date for v1.5.3, maybe by the end of December.
>
> Karol, I noticed your name as part of some working groups. Are you
> actually attending in-person at all?
>
> Eric
>
> On Sun, Oct 15, 2017 at 3:59 AM, 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
>>>> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2FMolSSI%2FQC_JSON_Schema&data=01%7C01%7Cerb74%40pitt.edu%7C473d47bc11b145effed008d513a2aad8%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=ZBuo3wngMsab4aiLzsjJJeCUFjHm07l75Ca8SkTmI8M%3D&reserved=0>
>>>>
>>>> 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
>>> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2FMolSSI%2FQC_JSON_Schema%2Fblob%2Fmaster%2FRequirements.md&data=01%7C01%7Cerb74%40pitt.edu%7C473d47bc11b145effed008d513a2aad8%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=oUhxcu3jVdKYVu3lfNgzLX04P%2FSM7Vi%2Bw%2FUW95wF3b0%3D&reserved=0>),
>>> 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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>>
>