validate refactored `molecule.py`

austin-mroz / SMORES

Calculation of electric-field-based steric (Sterimol) parameters.

MIT License

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validate refactored `molecule.py` #10

Closed austin-mroz closed 2 years ago

austin-mroz commented 2 years ago

Refactored molecule.py is validated using the scripts used to generated the common carbon substituents. Errors in array shapes and multiplication are resolved. Psi4 cannot accommodate PathLib objects; thus, these are converted to strings before passing to Psi4.