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IAlibay / saltpy

A python toolset for calculating and adding salt concentration to solvated atomistic systems
GNU Lesser General Public License v3.0
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Clarify GromacsWrapper arguments in ionzie #10

Open IAlibay opened 2 years ago

IAlibay commented 2 years ago

As @xiki-tempula pointed out the GromacsWrapper kwargs should be in the function signature / documented properly, otherwise it's kinda useless to anyone coming along and trying to use it.

IAlibay commented 2 years ago

Whilst we're at it, update this

https://github.com/IAlibay/saltpy/blob/3f96a18f7bcf51de02da5b4c505d8a3eaa514b66/saltpy/ionize.py#L34

to use [0.15] M instead.