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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
173 stars 52 forks source link

Reload ade-generated xyz files with energy, charge, mult, solvent #208

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Constructor-defined values need to override xyz-loaded values