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Remove default parallelizable parameter in NoJump transformation #4604

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merged 4 commits into from
May 24, 2024
Merged

Remove default parallelizable parameter in NoJump transformation #4604

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b4c85c6
Remove default parallelizable parameter in NoJump transformation
marinegor May 22, 2024
3ab7e71
Update changelog
marinegor May 22, 2024
8098cf3
Update package/MDAnalysis/transformations/nojump.py
orbeckst May 22, 2024
bf8843e
fix @orbeckst's wrongly indented code
orbeckst May 23, 2024
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1 change: 1 addition & 0 deletions package/CHANGELOG
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Expand Up @@ -21,6 +21,7 @@ The rules for this file:
* 2.8.0

Fixes
* Fix #4259 via removing argument `parallelizable` of `NoJump` transformation.
* Fix doctest errors of analysis/pca.py related to rounding issues
(Issue #3925, PR #4377)
* Convert openmm Quantity to raw value for KE and PE in OpenMMSimulationReader.
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5 changes: 1 addition & 4 deletions package/MDAnalysis/transformations/nojump.py
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Expand Up @@ -99,11 +99,8 @@ def __init__(
self,
check_continuity=True,
max_threads=None,
# NoJump transforms are inherently unparallelizable, since
# it depends on the previous frame's unwrapped coordinates
parallelizable=False,
):
super().__init__(max_threads=max_threads, parallelizable=parallelizable)
super().__init__(max_threads=max_threads, parallelizable=False)
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self.prev = None
self.old_frame = 0
self.older_frame = "A"
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