Closed Schamnad closed 7 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
- A examples/CO_TD_delta.cjson https://github.com/OpenChemistry/chemicaljson/pull/3/files#diff-0 (397)
- A examples/dvb_raman.cjson https://github.com/OpenChemistry/chemicaljson/pull/3/files#diff-1 (66)
- A examples/water_ccsd(t).cjson https://github.com/OpenChemistry/chemicaljson/pull/3/files#diff-2 (53)
- A examples/water_ir_anharm.cjson https://github.com/OpenChemistry/chemicaljson/pull/3/files#diff-3 (64)
Patch Links:
- https://github.com/OpenChemistry/chemicaljson/pull/3.patch
- https://github.com/OpenChemistry/chemicaljson/pull/3.diff
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Have changed "names" from absolute path name to file name. Will make the necessary changes in the cclib cjson generator as well.
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.