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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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NWChem "driver" arguments within autodE #260

Open eneas77 opened 1 year ago

eneas77 commented 1 year ago

Hello,

What would be the ideal way to tune up NWChem driver when configuring a python script for autodE? Something like introducing these lines:

driver clear trust xx maxiter yyy end

Thanks a lot

E77

eneas77 commented 1 year ago

Hi,

Any updates about this?

Thanks

E77

t-young31 commented 1 year ago

Hi! Sorry for missing this – as of autodE v1.3.0 NWChem uses the inbuilt optimisers rather than those available in NWChem, due to my limited success with them (not being able to optimise butane for example..). Unfortunately that means there's no configuration options like you mentioned as the autodE optimisers e.g. crfo have a hard coded values, which is far from ideal. There are issues to improve this e.g. https://github.com/duartegroup/autodE/issues/265 and https://github.com/duartegroup/autodE/pull/262 which should make their way into v1.4.0.

In the mean time if you need to use configurable NWChem it may be best to revert to v1.2, or create an autodE fork and modify those parameters if you're happy diving into the code! hope that's helpful 😄

shoubhikraj commented 1 year ago

@t-young31 It should be possible to add some extra config options to Config.NWChem to change the optimiser parameters when initialising them if that's okay with you?

eneas77 commented 1 year ago

Hi

Please go ahead :-)

Thanks a lot

E77