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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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How to use a wrapper of ase-calculator? #285

Closed KS-spec closed 1 year ago

KS-spec commented 1 year ago

Dear all,

I'd like to use a wrapper of ase-calculator. I've already found one (#174). How can I use this for rxn.calculate_reaction_profile()?

t-young31 commented 1 year ago

I'm not sure how well this will work, but hopefully the following is a start.

You'll need to create a method and add and instances in methods.py to the appropriate list of methods (i.e. h_methods), then when e.g. get_hmethod() is called in the code your method can be returned.

KS-spec commented 1 year ago

Thank you very much! I will try to calculate it.