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Added Nernst-Einstein approximation #64
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Looks good, but can we make sure that the computed properties 1) are part of get_all_properties
in analysis.py and 2) have associated tests?
Additionally, were you planning on adding other methods as well, or just the NE approx? |
Yes, will do this week! |
Just the NE approximation - another route would be implementing the Einstein's relation, but that poses serious concerns regarding the convergence of the conductivity, especially with limited time series (~50 ns is typically far from enough for polymer electrolytes). The same would apply for the Green-Kubo relation. |
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LGTM
I've updated the test data with Nernst-Einstein quantities (conductivity and transference number), as well as By the way, I've absolutely failed installing both the current version (through pip/conda) and the one of this branch (through docker), is that stable on other boxes? |
@arthurfl please resolve the conflicts and merge. thank you! |
Conflicts should be resolved now |
@arthurfl it's failing some tests, one of which is @arashkhajeh-AMDD's test on population matrix? |
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Looks good to me!
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Great. Thanks!
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