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Test: Check for missing coordinates in LAMMPS DumpReader #5206

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Test: Check for missing coordinates in LAMMPS DumpReader #5206

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ac51c37
Test: Check for missing coordinates in LAMMPS DumpReader
IAyaanHere Jan 14, 2026
71bd26a
Style: Fix formatting with Black v24
IAyaanHere Jan 19, 2026
e1348ca
Test: Update LAMMPS ValueError check to match specific f-string pattern
IAyaanHere Jan 19, 2026
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26 changes: 26 additions & 0 deletions testsuite/MDAnalysisTests/coordinates/test_lammps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -990,3 +990,29 @@ def test_box(self, u_dump, u_data, reference_box):
)

assert_allclose(u_data.dimensions, reference_box, rtol=1e-5, atol=0)


def test_missing_requested_coordinate_convention(tmpdir):
f = tmpdir.join("bad_lammps.dump")
f.write(
"ITEM: TIMESTEP\n"
"0\n"
"ITEM: NUMBER OF ATOMS\n"
"1\n"
"ITEM: BOX BOUNDS pp pp pp\n"
"0.0 10.0\n"
"0.0 10.0\n"
"0.0 10.0\n"
"ITEM: ATOMS id type xs ys zs\n"
"1 1 0.5 0.5 0.5\n"
)

with pytest.raises(
ValueError,
match=r"No coordinates following convention unwrapped found in timestep",
):
mda.Universe(
str(f),
format="LAMMPSDUMP",
lammps_coordinate_convention="unwrapped",
)
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