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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.
dftd4
should become aware of the possibility to work with QCSchema JSON. Either by detecting that the filetype astructure_type
was created from isfiletype%qcschema
and automatically enabling the corresponding output or by creating a dedicateddftd4 qcschema
subcommand which will work as a native QCEngine interface.Necessary steps:
filetype%qcschema
(requiremctc-lib>=0.2.4
)qcschema_input
or justqcschema_molecule
qcschema_input
(must compatible withdftd4.qcschema
Python module)Issues:
json-fortran
(should be optional)qcschema_input
we don't care aboutThe text was updated successfully, but these errors were encountered: