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Produce QCSchema compatible output if input is QCSchema JSON #144

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awvwgk opened this issue Jan 20, 2022 · 0 comments
Open

Produce QCSchema compatible output if input is QCSchema JSON #144

awvwgk opened this issue Jan 20, 2022 · 0 comments
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enhancement New feature or request

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@awvwgk
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awvwgk commented Jan 20, 2022

dftd4 should become aware of the possibility to work with QCSchema JSON. Either by detecting that the filetype a structure_type was created from is filetype%qcschema and automatically enabling the corresponding output or by creating a dedicated dftd4 qcschema subcommand which will work as a native QCEngine interface.

Necessary steps:

  • detect filetype%qcschema (require mctc-lib>=0.2.4)
  • check whether we are dealing with qcschema_input or just qcschema_molecule
  • extract required info from qcschema_input (must compatible with dftd4.qcschema Python module)

Issues:

  • requires direct dependency on json-fortran (should be optional)
  • interacting with QCSchema JSON is general enough to warrant a dedicated library (mctc-lib or new project?)
  • must be careful to not drop data from qcschema_input we don't care about
@awvwgk awvwgk added the enhancement New feature or request label Jan 20, 2022
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