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tests/Sandpit/Exscientia/Align Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -122,10 +122,24 @@ def test_propane_butane_1_4(propane_butane, tmp_path_factory):
122122 assert n_nb == 33
123123
124124
125- def test_merge ():
126- # Load the ligands.
127- s0 = BSS .IO .readMolecules ([f"{ url } /ligand31.prm7.bz2" , f"{ url } /ligand31.rst7.bz2" ])
128- s1 = BSS .IO .readMolecules ([f"{ url } /ligand38.prm7.bz2" , f"{ url } /ligand38.rst7.bz2" ])
125+ @pytest .mark .parametrize (
126+ "s0_files,s1_files" ,
127+ [
128+ (
129+ [f"{ url } /ligand31.prm7.bz2" , f"{ url } /ligand31.rst7.bz2" ],
130+ [f"{ url } /ligand38.prm7.bz2" , f"{ url } /ligand38.rst7.bz2" ],
131+ ),
132+ pytest .param (
133+ [f"{ url } /glycam_M5.gro.bz2" , f"{ url } /glycam_M5.top.bz2" ],
134+ [f"{ url } /glycam_M5G0.gro.bz2" , f"{ url } /glycam_M5G0.top.bz2" ],
135+ marks = pytest .mark .slow ,
136+ ),
137+ ],
138+ )
139+ def test_merge (s0_files , s1_files ):
140+ # Load the molecules.
141+ s0 = BSS .IO .readMolecules (s0_files )
142+ s1 = BSS .IO .readMolecules (s1_files )
129143
130144 # Extract the molecules.
131145 m0 = s0 .getMolecules ()[0 ]
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