things that would change: - [x] `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
things that would change:
confs2psi.pymake_psi_input()getPsiResults.pyprocess_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