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Refactor: rescale vel to temperature when read in vel #4953

Merged
merged 2 commits into from
Aug 12, 2024
Merged

Refactor: rescale vel to temperature when read in vel #4953

merged 2 commits into from
Aug 12, 2024

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YuLiu98
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@YuLiu98 YuLiu98 commented Aug 12, 2024

Unit Tests and/or Case Tests for my changes

  • A unit test is added.

What's changed?

  • velocity will be rescaled to the target temperature in INPUT when reading in velocity from STRU, except restart md.

@YuLiu98 YuLiu98 merged commit df695ad into deepmodeling:develop Aug 12, 2024
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@YuLiu98 YuLiu98 deleted the md branch August 28, 2024 10:55
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@Qianruipku Qianruipku Qianruipku approved these changes

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@YuLiu98 @Qianruipku