Adds a module for bootstrapping off of QCElemental's from_data #18
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jwaldrop107
approved these changes
Jun 3, 2024
|
🚀 [bumpr] Bumped! New version:v1.0.6 Changes:v1.0.5...v1.0.6 |
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No
Description
QCElemental has the ability to take a traditional XYZ string and create an instance of its Molecule object. This PR adds the ability to go from a QCElemental Molecule object to a chemist Molecule and introduces a module which will go from a string, to a QCElemental Molecule, to a chemist Molecule.
While going from a string to a chemist Molecule would be more efficient, doing it this way allows us to bootstrap off of QCElemental. If this is found to be too inefficient others can write their own modules.
TODOs
None. R2g.