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Re: [cclib-devel] MolSSI + CJSON and cclib
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From: Karol L. <kar...@gm...> - 2017-11-20 22:55:12
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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 >>> >>> ------------------------------------------------------------ >>> ------------------ >>> Check out the vibrant tech community on one of the world's most >>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >>> <https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fsdm.link%2Fslashdot&data=01%7C01%7Cerb74%40pitt.edu%7C473d47bc11b145effed008d513a2aad8%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=VwbxblmY2NxxxgcAxGzkfsnfjsyiQdtJdQxCIpcthjg%3D&reserved=0> >>> _______________________________________________ >>> cclib-devel mailing list >>> ccl...@li... >>> https://lists.sourceforge.net/lists/listinfo/cclib-devel >>> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Fcclib-devel&data=01%7C01%7Cerb74%40pitt.edu%7C473d47bc11b145effed008d513a2aad8%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=7omT%2FSuUEMSVkxNVXIiHsmvF75t%2FezyeLz8sM15idFk%3D&reserved=0> >>> >>> >> > |
