From 774cadcf31b1683f0559934d7dc7611f67ac3e7f Mon Sep 17 00:00:00 2001 From: Kushagar Garg Date: Sat, 18 Jul 2026 17:10:13 +0530 Subject: [PATCH] Add ASV benchmark for XYZ reader --- benchmarks/benchmarks/traj_reader.py | 11 +++++++++-- package/CHANGELOG | 1 + 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/benchmarks/benchmarks/traj_reader.py b/benchmarks/benchmarks/traj_reader.py index 3e583c9824..536a7219cb 100644 --- a/benchmarks/benchmarks/traj_reader.py +++ b/benchmarks/benchmarks/traj_reader.py @@ -34,6 +34,12 @@ except ImportError: pass +try: + from MDAnalysis.coordinates.XYZ import XYZReader + from MDAnalysisTests.datafiles import XYZ +except ImportError: + pass + traj_dict = { "XTC": [XTC, XTCReader], "TRR": [TRR, TRRReader], @@ -41,13 +47,14 @@ "NCDF": [NCDF, NCDFReader], "TRC": [TRC_TRAJ_SOLV, TRCReader], "PDB": [PDB_multiframe, PDBReader], + "XYZ": [XYZ, XYZReader], } class TrajReaderCreation(object): """Benchmarks for trajectory file format reading.""" - params = ["XTC", "TRR", "DCD", "NCDF", "TRC", "PDB"] + params = ["XTC", "TRR", "DCD", "NCDF", "TRC", "PDB", "XYZ"] param_names = ["traj_format"] def setup(self, traj_format): @@ -64,7 +71,7 @@ def time_reads(self, traj_format): class TrajReaderIteration(object): """Benchmarks for trajectory file format striding.""" - params = ["XTC", "TRR", "DCD", "NCDF", "TRC", "PDB"] + params = ["XTC", "TRR", "DCD", "NCDF", "TRC", "PDB", "XYZ"] param_names = ["traj_format"] def setup(self, traj_format): diff --git a/package/CHANGELOG b/package/CHANGELOG index bc48539efa..c85d9fee7d 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -69,6 +69,7 @@ Fixes DSSP by porting upstream PyDSSP 0.9.1 fix (Issue #4913) Enhancements + * Added ASV benchmark for XYZ trajectory reading (PR #5441) * Added ASV benchmark for PDB trajectory reading (PR #5394) * Read Linear Angle bonded interaction entries from GROMACS TPR files and add the angles to the topology (Issue #5361, PR #5372)