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JelfsMaterialsGroup / stko

A collection of molecular optimisers and property calculators for use with stk.
https://stko-docs.readthedocs.io/en/latest/
MIT License
22 stars 8 forks source link

Install `rdkit` from pip #148

Closed lukasturcani closed 2 years ago

lukasturcani commented 2 years ago

Given that stk now installs rdkit from pip I think that it is potentially dangerous to encourage users to install rdkit via conda in the readme. This could end up with them having two versions of rdkit installed. I think rdkit pip should be used as the requirement for simplicity and consistency.

lukasturcani commented 2 years ago

In addition, the line install stk from pip in the README is redundant. stk is listed as an explicit dependency in setup.py and should therefore be installed automatically when a user install stko there is no need for them to run the pip install stk command themselves.

andrewtarzia commented 2 years ago

TY @lukasturcani