Input file generators for computational chemistry
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About
A pure-python module of helpful scripts / CLIs I have written mostly for quick and dirty parsing / plotting of optimization methods. Loosely grouped. Not optimal at all.
Most of these rely heavily on optional dependencies, with the exception of the
_aux helpers (pure Python).
License
MIT. However, this is an academic resource, so please cite as much as possible via:
- The Zenodo DOI for general use.
- The
wailordpaper for ORCA usage
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