Implement Haven ratio #283
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Hi @v9lgraf , I have no idea if these numbers make sense. Could you have a look and let me know what you think? >>> from gemdat import Trajectory, SimulationMetrics
>>>
>>> trajectory = Trajectory.from_vasprun('vasprun.xml')
>>> diff_trajectory = trajectory.filter('Li')
>>>
>>> metrics = SimulationMetrics(diff_trajectory)
>>> metrics.tracer_diffusivity(dimensions=3)
1.8267357889731602e-09
>>> metrics.ionic_conductivity(dimensions=3)
7.601127262740172e-11
>>> metrics.haven_ratio(dimensions=3)
24.032432635717115 |
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I'm going to merge this now @v9lgraf, please let me know if you have a chance to test this and run into issues. |
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Hi Stef, I saw this and will have a look! |
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This PR implements Haven's ratio as described here: #269 (comment)
You call it it via
SimulationMetrics.haven_ratio()Closes #269