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theochem / fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions
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Add script for running code #66

Closed kimt33 closed 6 years ago

kimt33 commented 6 years ago
  1. Add script for running calculations
  2. Add script for making scripts that run calculations

Not fully tested.

kimt33 commented 6 years ago

Add script for running most calculations

kimt33 commented 6 years ago

Add script for generating a script that runs calculation

kimt33 commented 6 years ago

Need to change default arguments (default solver and default objective are not compatible with one another)

kimt33 commented 6 years ago

Need to polish up argparse defaults