search

OpenChemistry / chemicaljson

Development of the Chemical JSON data representation
63 stars 15 forks source link

GSOC2016: Examples of cjson files generated by cclib #3

Closed Schamnad closed 7 years ago

Schamnad commented 8 years ago

As part of GSOC 2016 the cclib parsing library is being integrated withing Avogadro2 (GSOC Proposal). To achieve this a standardized CJSON format has been designed (Link) and implemented (PR)

These are a few example cjson files which were generated using input files provided in the cclib-data repository. The indentation has been added in the implementation to make it more human readable.

Any suggestions regarding the structure will be appreciated.

langner commented 8 years ago

I'm currently travelling and locked out of my github account, but have a comment: "name" includes a machine-specific path, which is probably not what we want

On Mon, Jun 13, 2016 at 6:42 PM, Sanjeed Schamnad notifications@github.com wrote:

As part of GSOC 2016 the cclib https://github.com/cclib/cclib parsing library is being integrated withing Avogadro2 (GSOC Proposal https://summerofcode.withgoogle.com/projects/#6520053793030144). To achieve this a standardized CJSON format has been designed (Link https://docs.google.com/document/d/1_RYFXzhxHK525id0A930Pa1y38Ui2X5GgtAo68iE5Oc/edit?usp=sharing) and implemented (PR https://github.com/cclib/cclib/pull/279)

These are a few example cjson files which were generated using input files provided in the cclib-data repository. The indentation has been added in the implementation to make it more human readable.

Any suggestions regarding the structure will be appreciated.

You can view, comment on, or merge this pull request online at:

https://github.com/OpenChemistry/chemicaljson/pull/3 Commit Summary

  • GSOC2016: Examples of cjson files generated by cclib

File Changes

Patch Links:

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/OpenChemistry/chemicaljson/pull/3, or mute the thread https://github.com/notifications/unsubscribe/AAtZEohGDpUTNugx1ak_rznSUz4a-J1xks5qLYh8gaJpZM4I0hHt .

Schamnad commented 8 years ago

Have changed "names" from absolute path name to file name. Will make the necessary changes in the cclib cjson generator as well.