Updated tests for new matpes model.

Author: shyuep

examples/Running the MatCalc-Benchmark.ipynb

@@ -34,7 +34,6 @@
 from ._stability import EnergeticsCalc
 from .backend import run_pes_calc
 from .config import BENCHMARK_DATA_DIR, BENCHMARK_HF_REPO_ID
-from .units import eVA3ToGPa
 
 logger = logging.getLogger(__name__)
 
@@ -549,6 +548,7 @@ def get_prop_calc(self, calculator: str | Calculator, **kwargs: Any) -> PropCalc
             Configured ``ElasticityCalc``.
         """
         kwargs.setdefault("fmax", 0.05)
+        kwargs.setdefault("units_GPa", True)
         return ElasticityCalc(calculator, **kwargs)
 
     def process_result(self, result: dict | None, model_name: str) -> dict:
@@ -566,12 +566,8 @@ def process_result(self, result: dict | None, model_name: str) -> dict:
             K and G in GPa as ``bulk_modulus_vrh_{model}``, ``shear_modulus_vrh_{model}``.
         """
         return {
-            f"bulk_modulus_vrh_{model_name}": (
-                result["bulk_modulus_vrh"] * eVA3ToGPa if result is not None else float("nan")
-            ),
-            f"shear_modulus_vrh_{model_name}": (
-                result["shear_modulus_vrh"] * eVA3ToGPa if result is not None else float("nan")
-            ),
+            f"bulk_modulus_vrh_{model_name}": (result["bulk_modulus_vrh"] if result is not None else float("nan")),
+            f"shear_modulus_vrh_{model_name}": (result["shear_modulus_vrh"] if result is not None else float("nan")),
         }
 
 

src/matcalc/benchmark.py

@@ -39,8 +39,8 @@ def test_equilibrium_benchmark(matpes_calculator: PESCalculator) -> None:
     benchmark = EquilibriumBenchmark(seed=1, n_samples=2)
     results = benchmark.run(matpes_calculator, "toy")
     assert len(results) == 2
-    assert results["d_toy"].mean() == pytest.approx(0.12305854320340562, abs=1e-1)
-    assert np.abs(results["Eform_toy"] - results["Eform_DFT"]).mean() == pytest.approx(0.0703378673539001, abs=1e-2)
+    assert results["d_toy"].mean() == pytest.approx(0.3577008030046791, abs=1e-1)
+    assert np.abs(results["Eform_toy"] - results["Eform_DFT"]).mean() == pytest.approx(0.05689055202524909, abs=1e-2)
 
 
 def test_elasticity_benchmark(matpes_calculator: PESCalculator) -> None:
@@ -55,7 +55,7 @@ def test_elasticity_benchmark(matpes_calculator: PESCalculator) -> None:
     assert not os.path.exists(chkpt_file)
     assert len(results) == 3
     # Compute MAE
-    assert np.abs(results["K_vrh_toy"] - results["K_vrh_DFT"]).mean() == pytest.approx(2.9499577941620814, rel=1e-1)
+    assert np.abs(results["K_vrh_toy"] - results["K_vrh_DFT"]).mean() == pytest.approx(24.956482656725004, rel=1e-1)
 
     benchmark = ElasticityBenchmark(benchmark_name="mp-pbe-elasticity-2025.3.json.gz", seed=0, n_samples=3)
 
@@ -82,7 +82,7 @@ def test_phonon_benchmark(matpes_calculator: PESCalculator) -> None:
     benchmark = PhononBenchmark(seed=0, n_samples=3)
     results = benchmark.run(matpes_calculator, "toy")
     assert len(results) == 3
-    assert np.abs(results["CV_toy"] - results["CV_DFT"]).mean() == pytest.approx(13.510378078609543, abs=3e-1)
+    assert np.abs(results["CV_toy"] - results["CV_DFT"]).mean() == pytest.approx(3.172300846568419, abs=3e-1)
 
 
 def test_softening_benchmark(matpes_calculator: PESCalculator) -> None:

tests/test_benchmark.py

@@ -36,11 +36,11 @@ def test_elastic_calc(
     assert results["elastic_tensor"].shape == (3, 3, 3, 3)
     assert results["structure"].lattice.a == pytest.approx(3.291071792359756, rel=1e-1)
 
-    assert results["elastic_tensor"][0][1][1][0] == pytest.approx(0.40202637537731767, rel=1e-1)
-    assert results["bulk_modulus_vrh"] == pytest.approx(0.41534028838780773, rel=1e-1)
-    assert results["shear_modulus_vrh"] == pytest.approx(0.25912319676768314, rel=1e-1)
-    assert results["youngs_modulus"] == pytest.approx(643538946.776407, rel=1e-1)
-    assert results["residuals_sum"] == pytest.approx(1.7357497032219036e-08, rel=1e-1)
+    assert results["elastic_tensor"][0][1][1][0] == pytest.approx(0.4616500809788702, rel=1e-1)
+    assert results["bulk_modulus_vrh"] == pytest.approx(0.45903962068080767, rel=1e-1)
+    assert results["shear_modulus_vrh"] == pytest.approx(0.40219758881584616, rel=1e-1)
+    assert results["youngs_modulus"] == pytest.approx(933853928.3876991, rel=1e-1)
+    assert results["residuals_sum"] == pytest.approx(3.581519020751326e-08, rel=1e-1)
 
     # Test Li2O without the equilibrium structure
     elast_calc = ElasticityCalc(
@@ -53,7 +53,7 @@ def test_elastic_calc(
     )
 
     results = elast_calc.calc(Li2O)
-    assert results["residuals_sum"] == pytest.approx(1.3195273228222949e-08, rel=1e-1)
+    assert results["residuals_sum"] == pytest.approx(2.736990723556343e-08, rel=1e-1)
 
     # Test Li2O with float
     elast_calc = ElasticityCalc(
@@ -67,7 +67,7 @@ def test_elastic_calc(
 
     results = elast_calc.calc(Li2O)
     assert results["residuals_sum"] == 0.0
-    assert results["bulk_modulus_vrh"] == pytest.approx(0.40877813076228825, rel=1e-1)
+    assert results["bulk_modulus_vrh"] == pytest.approx(0.4507664949851733, rel=1e-1)
 
 
 def test_elastic_calc_atoms(

tests/test_elasticity.py

@@ -45,17 +45,17 @@ def test_eos_calc(
     )
     assert result["eos"]["energies"] == pytest.approx(
         [
-            -13.237542152404785,
-            -13.61134147644043,
-            -13.849345207214355,
-            -13.988920211791992,
-            -14.05781078338623,
-            -14.077228546142578,
-            -14.057827949523926,
-            -14.006065368652344,
-            -13.925064086914062,
-            -13.817656517028809,
-            -13.688666343688965,
+            -13.577718734741211,
+            -13.87842845916748,
+            -14.080720901489258,
+            -14.209554672241211,
+            -14.278072357177734,
+            -14.29671573638916,
+            -14.274452209472656,
+            -14.218313217163086,
+            -14.133645057678223,
+            -14.024273872375488,
+            -13.892631530761719,
         ],
         rel=1e-3,
     )
@@ -74,4 +74,4 @@ def test_eos_calc_atoms(
     eos_calc = EOSCalc(matpes_calculator, fmax=0.1, relax_structure=False)
     result = eos_calc.calc(Si_atoms)
 
-    assert result["bulk_modulus_bm"] == pytest.approx(87.31159138735727, rel=1e-1)
+    assert result["bulk_modulus_bm"] == pytest.approx(76.57813407426684, rel=1e-1)

tests/test_eos.py

@@ -43,4 +43,4 @@ def test_interface_calc_basic(Si: Structure, SiO2: Structure, matpes_calculator:
 
     assert interface_res["film_energy_per_atom"] == pytest.approx(-7.881573994954427, rel=1e-1)
     assert interface_res["substrate_energy_per_atom"] == pytest.approx(-5.419038772583008, rel=1e-1)
-    assert interface_res["interfacial_energy"] == pytest.approx(0.15930456535294427, rel=1e-1)
+    assert interface_res["interfacial_energy"] == pytest.approx(0.19152603543013672, rel=1e-1)

tests/test_interface.py

@@ -27,17 +27,17 @@ def _set_seed() -> None:
 @pytest.mark.parametrize(
     ("ensemble", "expected_energy"),
     [
-        ("nve", -10.441453988814853),
-        ("nvt", -10.429515745917376),
-        ("nvt_berendsen", -10.442275652025423),
-        ("nvt_langevin", -10.3960898598168),
-        ("nvt_andersen", -10.449911725549356),
-        ("nvt_bussi", -10.394832352314676),
-        ("npt_inhomogeneous", -10.444233085819286),
-        ("npt_berendsen", -10.423091635481624),
-        ("npt_nose_hoover", -10.39898962348729),
-        ("npt_isotropic_mtk", -10.42449303041493),
-        ("npt_mtk", -10.45577119876975),
+        ("nve", -10.585068948632792),
+        ("nvt", -10.573131415356976),
+        ("nvt_berendsen", -10.585859430696043),
+        ("nvt_langevin", -10.539638997522172),
+        ("nvt_andersen", -10.593524902060441),
+        ("nvt_bussi", -10.538497767305778),
+        ("npt_inhomogeneous", -10.587772892938327),
+        ("npt_berendsen", -10.566610902894368),
+        ("npt_nose_hoover", -10.542476644421331),
+        ("npt_isotropic_mtk", -10.567787082355974),
+        ("npt_mtk", -10.59909077098931),
     ],
 )
 def test_md_calc(
@@ -141,7 +141,7 @@ def test_md_relax_cell(
     initial_vol = Si.lattice.volume
     results = md_calc.calc(Si)
     volume_after_relax = np.linalg.det(results["trajectory"][0].get_cell())
-    assert abs(volume_after_relax - initial_vol) > 0.1
+    assert abs(volume_after_relax - initial_vol) > 1e-4
 
 
 def test_stationary(Si_atoms: Atoms, matpes_calculator: PESCalculator, tmp_path: Path) -> None:

tests/test_md.py

@@ -25,8 +25,8 @@ def test_neb_calc(LiFePO4: Structure, matpes_calculator: PESCalculator, tmp_path
     image_end = relax.calc(image_end)["final_structure"]
     neb_calc = NEBCalc(matpes_calculator, traj_folder=tmp_path, fmax=0.5, method="aseneb")
     barriers = neb_calc.calc_images(image_start, image_end, n_images=5)
-    assert barriers["barrier"] == pytest.approx(0.17913818359375044, rel=0.005)
-    assert barriers["force"] == pytest.approx(-0.0042724609375, abs=1e-4)
+    assert barriers["barrier"] == pytest.approx(0.23047832627218945, rel=0.005)
+    assert barriers["force"] == pytest.approx(0.0008544921875, abs=1e-4)
     assert isinstance(barriers["mep"], MEP), "barriers['mep'] should be an MEP instance"
     mep = barriers["mep"]
     assert len(mep.labels) > 0, "MEP should have labels"

tests/test_neb.py

@@ -61,10 +61,14 @@ def test_phonon_calc(
     # Test values at 100 K
     thermal_props = result["thermal_properties"]
     ind = thermal_props["temperatures"].tolist().index(300)
-    assert thermal_props["heat_capacity"][ind] == pytest.approx(58.42898, rel=1e-1)
-    assert thermal_props["entropy"][ind] == pytest.approx(49.37746, rel=1e-1)
-    assert thermal_props["free_energy"][ind] == pytest.approx(13.24547, rel=1e-1)
-    assert_allclose(result["final_structure"].lattice.abc, (3.291071792359756, 3.291071792359756, 3.291071792359756))
+    assert thermal_props["heat_capacity"][ind] == pytest.approx(56.618323353498866, rel=1e-1)
+    assert thermal_props["entropy"][ind] == pytest.approx(43.70960755706888, rel=1e-1)
+    assert thermal_props["free_energy"][ind] == pytest.approx(15.620299826689202, rel=1e-1)
+    assert_allclose(
+        result["final_structure"].lattice.abc,
+        (3.276385084722167, 3.276385084722167, 3.276385084722167),
+        rtol=1e-4,
+    )
     assert_allclose(
         result["disp_supercells"][0].lattice.abc,
         (

tests/test_phonon.py

@@ -51,7 +51,7 @@ def test_phonon3_calc(
 
     result = phonon3_calc.calc(Si)
     ind = result["temperatures"].tolist().index(300)
-    assert result["thermal_conductivity"][ind] == pytest.approx(76.02046300874582, rel=1e-1)
+    assert result["thermal_conductivity"][ind] == pytest.approx(107.54778638875011, rel=1e-1)
 
     if write_phonon3_path:
         assert os.path.isfile(str(write_phonon3_path))
@@ -85,4 +85,4 @@ def test_phonon3_calc_atoms(
 
     result = phonon3_calc.calc(Si_atoms)
     ind = result["temperatures"].tolist().index(300)
-    assert result["thermal_conductivity"][ind] == pytest.approx(76.02046300874582, rel=1e-1)
+    assert result["thermal_conductivity"][ind] == pytest.approx(107.54778638875011, rel=1e-1)