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Merge branch 'diffusion-analysis' of github.com:globus-labs/cascade i…
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miketynes committed Dec 13, 2024
2 parents 73ee4e9 + 11804e9 commit 5ec52f0
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34 changes: 26 additions & 8 deletions 2_proxima/1_inspect_npt_runs.ipynb

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1 change: 0 additions & 1 deletion 2_proxima/3_postprocess_runs.py
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1. saves trajectories as extended xyz format for visualization in ovito
2. calculates diffusivities and saves numbers/plot to disk
"""
from argparse import ArgumentParser
from pathlib import Path
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278 changes: 48 additions & 230 deletions 2_proxima/4_inspect-diffusion-coeffs.ipynb

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975 changes: 633 additions & 342 deletions 2_proxima/6_vacancy-hops.ipynb

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359 changes: 359 additions & 0 deletions 2_proxima/Untitled.ipynb

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444 changes: 444 additions & 0 deletions 2_proxima/Untitled1.ipynb

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379 changes: 379 additions & 0 deletions 2_proxima/illustrate_lambda.ipynb

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