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PR: Ovito visualisation #7

Merged
merged 10 commits into from
Mar 21, 2024
Merged

PR: Ovito visualisation #7

merged 10 commits into from
Mar 21, 2024

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sblackburn86
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Minimal script to convert the output of an MTP evaluation to a 'movie' in OVITO. A README explains how to color code based on the MaxVol gamma values.

We can introduce additional filters if we want to isolate specific atoms / clusters. This is something that could be done in a separate (future) PR.

@sblackburn86 sblackburn86 requested a review from rousseab March 15, 2024 19:45
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The ovito viz looks pretty cool!

I make a few suggestions to improve the usability of the ovito data generation script.

examples/local/mtp_to_ovito.sh Show resolved Hide resolved
crystal_diffusion/analysis/README_ovito.md Outdated Show resolved Hide resolved
crystal_diffusion/analysis/ovito_visualisation.py Outdated Show resolved Hide resolved
crystal_diffusion/analysis/ovito_visualisation.py Outdated Show resolved Hide resolved
tests/analysis/test_ovito_visualisation.py Outdated Show resolved Hide resolved
tests/analysis/test_ovito_visualisation.py Outdated Show resolved Hide resolved
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Good to go 👍

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LGTM!

@sblackburn86 sblackburn86 merged commit e950849 into main Mar 21, 2024
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@sblackburn86 sblackburn86 deleted the ovito_visualisation branch March 21, 2024 19:18
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3 participants