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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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JSON output #187

Closed stigrj closed 4 years ago

stigrj commented 5 years ago

From @robertodr: We should brainstorm dumping observables in the JSON format sponsored by the MolSSI: https://molssi-qc-schema.readthedocs.io/en/latest/index.html

ilfreddy commented 5 years ago

Looks interesting. Would it be a replacement for libGetKw? Or can libGetKw be adapted to use those formats?

stigrj commented 5 years ago

A new JSON friendly input parser is in the making, but this issue targets the output rather than input.

ilfreddy commented 5 years ago

Nice! But clearly using such formats opens for the possibility of using an output again as an input (as they seem to do with BigDFT as far as I have understood). So the two issues are tightly connected.