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Expand file tree Collapse file tree Original file line number Diff line number Diff line change 33import io
44from pathlib import Path
55
6+ import pytest
67from emmet .core .openmm import OpenMMInterchange , OpenMMTaskDocument
78from jobflow import Flow
89from MDAnalysis import Universe
1112from atomate2 .openmm .flows .core import OpenMMFlowMaker
1213from atomate2 .openmm .jobs import EnergyMinimizationMaker , NPTMaker , NVTMaker
1314
15+ try :
16+ import h5py
17+ except ImportError :
18+ h5py = None
19+
1420
1521def test_anneal_maker (interchange , run_job ):
1622 # Create an instance of AnnealMaker with custom parameters
@@ -54,6 +60,9 @@ def test_anneal_maker(interchange, run_job):
5460
5561
5662# @pytest.mark.skip("Reporting to HDF5 is broken in MDA upstream.")
63+ @pytest .mark .skipif (
64+ condition = h5py is None , reason = "h5py is required for HDF5 features."
65+ )
5766def test_hdf5_writing (interchange , run_job ):
5867 # Create an instance of AnnealMaker with custom parameters
5968 import MDAnalysis
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