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fix test_relaxation
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janosh committed Nov 16, 2024
1 parent 99bcfe0 commit 10c4126
Showing 1 changed file with 7 additions and 3 deletions.
10 changes: 7 additions & 3 deletions tests/test_relaxation.py
Original file line number Diff line number Diff line change
Expand Up @@ -32,7 +32,11 @@ def test_relaxation(
chgnet.graph_converter = converter
relaxer = StructOptimizer(model=chgnet)
result = relaxer.relax(
li_mn_o2, verbose=True, ase_filter=ase_filter, assign_magmoms=assign_magmoms
li_mn_o2,
verbose=True,
ase_filter=ase_filter,
assign_magmoms=assign_magmoms,
steps=10, # few steps for faster testing
)
assert list(result) == ["final_structure", "trajectory"]
final_struct, traj = result["final_structure"], result["trajectory"]
Expand All @@ -50,10 +54,10 @@ def test_relaxation(
assert {*traj.__dict__} == {
*"atoms energies forces stresses magmoms atom_positions cells".split()
}
assert len(traj) == 2 if algorithm == "legacy" else 4
assert len(traj) == 12, f"{len(traj)=}, {algorithm=}"

# make sure final structure is more relaxed than initial one
assert traj.energies[-1] == pytest.approx(-58.94209, rel=1e-4)
assert traj.energies[-1] == pytest.approx(-58.6675376, abs=0.3)


no_cuda = pytest.mark.skipif(not torch.cuda.is_available(), reason="No CUDA device")
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