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

[Eric B. <er...@pi...>]

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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