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CCP-NC / soprano

Soprano - a Python library to crack crystals!
https://ccp-nc.github.io/soprano/
GNU Lesser General Public License v3.0
8 stars 13 forks source link

Added EFGQuadrupolarProduct class to efg.py. #10

Closed davedavemckay closed 4 years ago

stur86 commented 4 years ago

Just a few questions before I decide whether to merge this:

davedavemckay commented 4 years ago

Just a few questions before I decide whether to merge this:

  • is there a particular reason for using this and not simply EFGAsymmetry? It's the same quantity except I think for the sign.

eta is the conventional quantity

  • why was the docstring to Vzz modified? Is that a mistake? Or is the diff acting up and it actually wasn't like that?

There should be no change to Vzz - see any changes as typos.

  • is the docstring to EFGEta actually done properly? It looks like the definition is missing, I only see eta = and then nothing.

I forgot to go back and fill this in. It should read: "eta = (Vxx-Vyy)/Vzz"

davedavemckay commented 4 years ago

I have fixed the "eta =" docstring line and added EFGQuadrupolarProduct

stur86 commented 4 years ago

Ok, so now it's just the EFGQuadrupolarProduct then. Merging!