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incorporate json schema #7

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vtlim opened this issue Jan 6, 2018 · 0 comments
Open
1 of 2 tasks

incorporate json schema #7

vtlim opened this issue Jan 6, 2018 · 0 comments

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@vtlim
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vtlim commented Jan 6, 2018 •
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things that would change:

  • confs2psi.py make_psi_input()
  • getPsiResults.py process_psi_out()

esp when needing to parse new data (gradients, hessians, frequencies, etc.)
https://github.com/MolSSI/QC_JSON_Schema

Also see this, from Daniel Smith OFF Slack message
https://www.youtube.com/watch?v=WBEUhfMzsxM
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@vtlim