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Fix phonopy.get_pmg_structure site_properties key for magmoms #3679

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merged 4 commits into from
Mar 8, 2024

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JonathanSchmidt1
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@JonathanSchmidt1 JonathanSchmidt1 commented Mar 8, 2024

closes #3678.

  • fix: Change key in get_pmg_structure from magnetic_moments to magmom
  • test: add assert struct_pmg_round_trip.site_properties["magmom"] == struct_pmg.site_properties["magmom"]

JonathanSchmidt1 and others added 3 commits March 8, 2024 09:25
Signed-off-by: Jonathan Schmidt <54937397+JonathanSchmidt1@users.noreply.github.com>
Signed-off-by: Jonathan Schmidt <54937397+JonathanSchmidt1@users.noreply.github.com>
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@janosh janosh left a comment

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thanks @JonathanSchmidt1! 👍

@janosh janosh added io Input/output functionality fix Bug fix PRs magmoms Magnetism related phonon Lattice vibrations labels Mar 8, 2024
@janosh janosh enabled auto-merge (squash) March 8, 2024 09:19
@janosh janosh changed the title Fix get_pmg_structure returns magnetic moments under site_properties key "magnetic_moments" instead of "magmom" #3678 Fix phonopy.get_pmg_structure site_properties key for magmoms Mar 8, 2024
@janosh janosh merged commit 8771545 into materialsproject:master Mar 8, 2024
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get_pmg_structure returns magnetic moments under site_properties key "magnetic_moments" instead of "magmom"
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