search

duartegroup / autodE

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

Remote server support #216

Closed IannLiu closed 1 year ago

IannLiu commented 1 year ago

Hi,

I wonder if there is a way to accesse remote servers? It seems that autodE designed for local server. However, I usually use the pubilc servers for electronic structure calculation, and autodE was installed on my PC.

Which part should be rewrite to coummuicate with remote servers? (May be the autode.wrappers.methods.Method?)

t-young31 commented 1 year ago

Hi @IannLiu – thanks for the question

I think writing an autode.wrappers.methods.Method is possible (execute and poll for completion), but may not be the best way. I would instead try and install conda+autodE on the remote server and execute it on there – don't really have time at the moment to go in to why (sorry!)

IannLiu commented 1 year ago

Thanks, I executed autodE on remote server and it run smoothly!

t-young31 commented 1 year ago

Excellent! Please feel free to ask any else that comes up 😄