From 2c6e21f72187be29c1e406045560f4d88ba6860f Mon Sep 17 00:00:00 2001 From: Egor Marin Date: Fri, 24 May 2024 02:15:48 +0200 Subject: [PATCH] Remove default parallelizable parameter in NoJump transformation (#4604) * Fixes #4259 * Remove parallelizable parameter in NoJump transformation (and always set it to False because the transformation is inherently not parallelizable with split-apply-combine) * update CHANGELOG --- package/CHANGELOG | 1 + package/MDAnalysis/transformations/nojump.py | 5 ++--- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index e59f1b068d0..133cfe3ea92 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -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. diff --git a/package/MDAnalysis/transformations/nojump.py b/package/MDAnalysis/transformations/nojump.py index 7e59e26aeec..d58487c220a 100644 --- a/package/MDAnalysis/transformations/nojump.py +++ b/package/MDAnalysis/transformations/nojump.py @@ -99,11 +99,10 @@ 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) self.prev = None self.old_frame = 0 self.older_frame = "A"