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Fix the MLP tests #2120

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merged 6 commits into from
May 12, 2024
Merged

Fix the MLP tests #2120

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f958760
Ensure MLP tests run
Andrew-S-Rosen May 11, 2024
f75638d
Update test_phonon_recipes.py
Andrew-S-Rosen May 11, 2024
b0c3b3d
Update requirements-mlp.txt
Andrew-S-Rosen May 12, 2024
4fde8dc
Update requirements-mlp.txt
Andrew-S-Rosen May 12, 2024
a3708ce
Merge branch 'main' into Andrew-S-Rosen-patch-2
Andrew-S-Rosen May 12, 2024
d358f89
Update test_phonon_recipes.py
Andrew-S-Rosen May 12, 2024
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4 changes: 0 additions & 4 deletions tests/core/recipes/mlp_recipes/test_core_recipes.py
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Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,6 @@ def _set_dtype(size, type_="float"):
torch.set_default_dtype(getattr(torch, f"float{size}"))


@pytest.mark.xfail(strict=False)
@pytest.mark.parametrize("method", methods)
def test_static_job(tmp_path, monkeypatch, method):
monkeypatch.chdir(tmp_path)
Expand All @@ -66,7 +65,6 @@ def test_static_job(tmp_path, monkeypatch, method):
assert output["atoms"] == atoms


@pytest.mark.xfail(strict=False)
@pytest.mark.parametrize("method", methods)
def test_relax_job(tmp_path, monkeypatch, method):
monkeypatch.chdir(tmp_path)
Expand All @@ -90,7 +88,6 @@ def test_relax_job(tmp_path, monkeypatch, method):
assert output["atoms"].get_volume() == pytest.approx(atoms.get_volume())


@pytest.mark.xfail(strict=False)
def test_relax_job_dispersion(tmp_path, monkeypatch):
monkeypatch.chdir(tmp_path)

Expand All @@ -105,7 +102,6 @@ def test_relax_job_dispersion(tmp_path, monkeypatch):
assert output["atoms"].get_volume() == pytest.approx(atoms.get_volume())


@pytest.mark.xfail(strict=False)
@pytest.mark.parametrize("method", methods)
def test_relax_cell_job(tmp_path, monkeypatch, method):
monkeypatch.chdir(tmp_path)
Expand Down
4 changes: 0 additions & 4 deletions tests/core/recipes/mlp_recipes/test_phonon_recipes.py
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Original file line number Diff line number Diff line change
Expand Up @@ -17,20 +17,16 @@ def _set_dtype(size, type_="float"):
torch.set_default_dtype(getattr(torch, f"float{size}"))


@pytest.mark.xfail(strict=False)
def test_phonon_flow(tmp_path, monkeypatch):
monkeypatch.chdir(tmp_path)
_set_dtype(64)
atoms = bulk("Cu")
output = phonon_flow(atoms, method="m3gnet", min_lengths=5.0)
assert output["results"]["force_constants"].shape == (8, 8, 3, 3)
assert len(output["results"]["thermal_properties"]["temperatures"]) == 101


@pytest.mark.xfail(strict=False)
def test_phonon_flow_dispersion(tmp_path, monkeypatch):
monkeypatch.chdir(tmp_path)
_set_dtype(64)
atoms = bulk("Cu")
output = phonon_flow(
atoms,
Expand Down
2 changes: 1 addition & 1 deletion tests/requirements-mlp.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
chgnet==0.3.5
matgl==1.1.1
matgl @ git+https://github.com/materialsvirtuallab/matgl.git
mace-torch==0.3.4
torch-dftd==0.4.0
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