Add RDF generation - #25
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erjank
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erjank
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Overall looks good, but two small nitpicks: I don't think we want to calculate average RDFs in this case, just the last frame, and reading from a GSD that has been written out adds some complexity relative to calculating RDFs as the simulation proceeds (which could be used in our stop criteria)
| import hoomd | ||
| import time | ||
| from cmeutils.sampling import is_equilibrated | ||
| import csv |
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The way this implementation is structured seems like it would be a pain to use rdf data as a stop criterion compared to #26, so I'm going to close this PR. |
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I was going to work on adding the unit test that ensures no particles are closer together than 0.9 or so in a different PR, but I can do that in this one if that's better.