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theochem / fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions
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Add documentation for scripts, tutorials, and examples #76

Closed kimt33 closed 6 years ago

kimt33 commented 6 years ago

Documentations for the following have been produced:

  1. API for scripts wfns_make_script.py and wfns_run_calc.py
  2. Tutorials for using scripts
  3. Tutorial for making/modifying scripts
  4. Example template and example for AP1roG

Default settings for the scripts have also been changed.

kimt33 commented 6 years ago

Fix up docstring and documentation

kimt33 commented 6 years ago

This is still a work in progress, but the commits were needed in other pullrequests. These commits are merged because it is the easiest way to avoid a headache later.