Rewrite tests without LiFePO4

tests/test_phonon.py

@@ -6,7 +6,7 @@
 from matcalc.phonon import PhononCalc
 
 
-def test_phonon_calc(Li2O, LiFePO4, M3GNetCalc):
+def test_phonon_calc(Li2O, M3GNetCalc):
     """Tests for PhononCalc class"""
     calculator = M3GNetCalc
     # Note that the fmax is probably too high. This is for testing purposes only.
@@ -15,10 +15,9 @@ def test_phonon_calc(Li2O, LiFePO4, M3GNetCalc):
 
     # Test values at 100 K
     ind = results["thermal_properties"]["temperatures"].tolist().index(300)
-    assert results["thermal_properties"]["heat_capacity"][ind] == pytest.approx(59.91894069664282, rel=1e-2)
-    assert results["thermal_properties"]["entropy"][ind] == pytest.approx(51.9081928335805, rel=1e-2)
-    assert results["thermal_properties"]["free_energy"][ind] == pytest.approx(11.892105644441045, rel=1e-2)
+    assert results["thermal_properties"]["heat_capacity"][ind] == pytest.approx(58.42898370395005, rel=1e-2)
+    assert results["thermal_properties"]["entropy"][ind] == pytest.approx(49.3774618162247, rel=1e-2)
+    assert results["thermal_properties"]["free_energy"][ind] == pytest.approx(13.245478097108784, rel=1e-2)
 
-    results = list(pcalc.calc_many([Li2O, LiFePO4]))
+    results = list(pcalc.calc_many([Li2O, Li2O]))
     assert len(results) == 2
-    assert results[-1]["thermal_properties"]["heat_capacity"][ind] == pytest.approx(550.6419940551511, rel=1e-2)

tests/test_relaxation.py

@@ -5,20 +5,20 @@
 from matcalc.relaxation import RelaxCalc
 
 
-def test_relax_calc(LiFePO4, M3GNetCalc, tmp_path):
-    pcalc = RelaxCalc(M3GNetCalc, traj_file=f"{tmp_path}/lfp_relax.txt", optimizer="FIRE")
-    results = pcalc.calc(LiFePO4)
-    assert results["a"] == pytest.approx(4.75571137)
-    assert results["b"] == pytest.approx(6.13161423)
-    assert results["c"] == pytest.approx(10.4385933)
-    assert results["alpha"] == pytest.approx(90, abs=1)
-    assert results["beta"] == pytest.approx(90, abs=1)
-    assert results["gamma"] == pytest.approx(90, abs=1)
-    assert results["volume"] == pytest.approx(results["a"] * results["b"] * results["c"], abs=0.1)
+def test_relax_calc(Li2O, M3GNetCalc, tmp_path):
+    pcalc = RelaxCalc(M3GNetCalc, traj_file=f"{tmp_path}/li2o_relax.txt", optimizer="FIRE")
+    results = pcalc.calc(Li2O)
+    assert results["a"] == pytest.approx(3.291071792359756, rel=0.002)
+    assert results["b"] == pytest.approx(3.291071899625086, rel=0.002)
+    assert results["c"] == pytest.approx(3.291072056855788, rel=0.002)
+    assert results["alpha"] == pytest.approx(60, abs=1)
+    assert results["beta"] == pytest.approx(60, abs=1)
+    assert results["gamma"] == pytest.approx(60, abs=1)
+    assert results["volume"] == pytest.approx(results["a"] * results["b"] * results["c"]/2**0.5, abs=0.1)
 
-    results = list(pcalc.calc_many([LiFePO4] * 2))
+    results = list(pcalc.calc_many([Li2O] * 2))
     assert len(results) == 2
-    assert results[-1]["a"] == pytest.approx(4.7557113)
+    assert results[-1]["a"] == pytest.approx(3.291071792359756, rel=0.002)
 
     with pytest.raises(ValueError, match="Unknown optimizer='invalid', must be one of "):
         RelaxCalc(M3GNetCalc, optimizer="invalid")