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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
165 stars 51 forks source link

Rename autode.opt.coordinates.primitive.Distance and use values for optimisers #265

Closed shoubhikraj closed 10 months ago

shoubhikraj commented 1 year ago
  1. There is a clash between autode.opt.coordinates.primitives.Distance and autode.values.Distance. Maybe the first one could be renamed to BondDistance?
  2. Use autode.value.Distance for trust radius in the optimisers.
t-young31 commented 1 year ago

Not sure it should be BondDistance as that primitive can be between atoms that aren't 'bonded'. What do you think to a Primitive prefix for everything under autode.opt.coordinates.primitives ?

shoubhikraj commented 1 year ago

@t-young31 Yes sure, changing Distance to PrimitiveDistance would fix the namespace clash. Changing the others could be done, not really necessary as they are not clashing. But I guess it would make naming consistent.