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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
171 stars 52 forks source link

quickstart installation guide #148

Closed anandijain closed 2 years ago

anandijain commented 2 years ago

Hello and thank you for the package. I'm not super knowledgeable about python or conda, but for a quickstart installation guide, maybe the following is useful for others:

I found nwchem as the easiest install for the first dependency requirement, ORCA seemed to require making an account somewhere. 

conda create -n myautode python=3.9
conda install autode --channel conda-forge
conda install ipykernel
conda install xtb
# resolution issue if using python 3.10 as of 5/30/22
conda install -c conda-forge nwchem

looking forward to using autode! feel free to close the issue

t-young31 commented 2 years ago

HI @anandijain

Thanks for the highlighting this! Definitely NWChem and xtb are the easiest to install high and low level methods, respectively. However, as you might quickly discover, NWChem doesn't have a particularity efficient geometry optimiser, meaning it's not really the recommended strategy (xtb+ORCA works best!). As for creating a conda environment by default I'm hesitant to add that to the install guidelines unless it's very likely to cause a resolution issue – just because it adds a little bit of complexity & requires remembering to activate the environment.