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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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Reusing calculations for TS reaction search with temp=T2 #207

Closed eneas77 closed 1 year ago

eneas77 commented 1 year ago

Hi,

So i use to run TS searches invoking the script below

import autode as ade ade.Config.n_cores = 2 ade.Config.hcode = 'NWChem' ade.Config.lcode = 'XTB' ade.Config.max_core = 4000 r1 = ade.Reactant(smiles='smiles1') r2 = ade.Reactant(smiles='smiles2') p1 = ade.Product(smiles='smiles3') rxn = ade.Reaction(r1, r2, p1, name='reaction', solvent_name='toluene', temp=T1) rxn.calculate_reaction_profile(free_energy=True) quit()

So, lets say that after a succesfull completion for temp=T1, I´d like to calculate the overall process for temp=T2. Is there a way for autodE to going through the finished calculations and recalculate the appropiate thermal components+sp+Reaction_profile to avoid a full reaction calculation?

Thank you kindly,

E77

t-young31 commented 1 year ago

Hi @eneas77 !

Unfortunately, this is currently not at all straightforward. It is possible but you'd have to go hunting for all the right energies and set the hessians of the reactants and products. There aren't any checkpoints saved throughout calculate_reaction_profile, I think this would be a great feature to add. Also something that's perhaps not too difficult.

Hopefully this can be added soon-ish! Thanks for the question/suggestion

t-young31 commented 1 year ago

Hi again – this I think is now pretty easy. See https://github.com/duartegroup/autodE/blob/master/examples/tutorials/u_reaction_profile_reload.py hopefully that solves this but feel free to reopen if it doesn't!