Check Inputs to Trajectory.#3978
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janosh merged 5 commits intomaterialsproject:masterfrom Aug 8, 2024
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| coords_are_displacement=True. Defaults to the first index of | ||
| coords when coords_are_displacement=False. | ||
| """ | ||
| coords = np.asarray(coords) |
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for later reference, considered using np.atleast3d to normalize user input with insufficient dimensions but unfortunately when passed a 2d array, atleast3d inserts a singleton dim at the end rather than the start so probably more hassle than it's worth
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Summary
Checks the inputs to Trajectory following an issue encountered where
get_positions()method can return more positions than sites depending on filters.Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)