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skip failing matgl tests for now
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DanielYang59 committed Aug 2, 2024
1 parent 04fe7bb commit f0cbac6
Showing 1 changed file with 4 additions and 0 deletions.
4 changes: 4 additions & 0 deletions tests/core/test_structure.py
Original file line number Diff line number Diff line change
Expand Up @@ -1768,6 +1768,7 @@ def test_relax_ase_opt_kwargs(self):
assert traj[0] != traj[-1]
assert os.path.isfile(traj_file)

@pytest.mark.skip("TODO: #3958 wait for matgl resolve of torch dependency")
def test_calculate_m3gnet(self):
pytest.importorskip("matgl")
calculator = self.get_structure("Si").calculate()
Expand All @@ -1779,6 +1780,7 @@ def test_calculate_m3gnet(self):
assert np.linalg.norm(calculator.results["forces"]) == approx(7.8123485e-06, abs=0.2)
assert np.linalg.norm(calculator.results["stress"]) == approx(1.7861567, abs=2)

@pytest.mark.skip("TODO: #3958 wait for matgl resolve of torch dependency")
def test_relax_m3gnet(self):
matgl = pytest.importorskip("matgl")
struct = self.get_structure("Si")
Expand All @@ -1789,6 +1791,7 @@ def test_relax_m3gnet(self):
actual = relaxed.dynamics[key]
assert actual == val, f"expected {key} to be {val}, {actual=}"

@pytest.mark.skip("TODO: #3958 wait for matgl resolve of torch dependency")
def test_relax_m3gnet_fixed_lattice(self):
matgl = pytest.importorskip("matgl")
struct = self.get_structure("Si")
Expand All @@ -1797,6 +1800,7 @@ def test_relax_m3gnet_fixed_lattice(self):
assert isinstance(relaxed.calc, matgl.ext.ase.M3GNetCalculator)
assert relaxed.dynamics["optimizer"] == "BFGS"

@pytest.mark.skip("TODO: #3958 wait for matgl resolve of torch dependency")
def test_relax_m3gnet_with_traj(self):
pytest.importorskip("matgl")
struct = self.get_structure("Si")
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