return computed Phonopy object along with thermal properties

materialsvirtuallab · Oct 20, 2023 · cf6251f · cf6251f
1 parent 2ec983a
commit cf6251f
Show file tree

Hide file tree

Showing 2 changed files with 16 additions and 11 deletions.
diff --git a/matcalc/phonon.py b/matcalc/phonon.py
@@ -60,11 +60,16 @@ def calc(self, structure: Structure) -> dict:
         Args:
             structure: Pymatgen structure.
 
-        Returns: {
-            temperatures: list of temperatures in Kelvin,
-            free_energy: list of Helmholtz free energies at corresponding temperatures in eV,
-            entropy: list of entropies at corresponding temperatures in eV/K,
-            heat_capacity: list of heat capacities at constant volume at corresponding temperatures in eV/K^2,
+        Returns:
+        {
+            phonon: Phonopy object with force constants produced
+            thermal_properties:
+                {
+                    temperatures: list of temperatures in Kelvin,
+                    free_energy: list of Helmholtz free energies at corresponding temperatures in eV,
+                    entropy: list of entropies at corresponding temperatures in eV/K,
+                    heat_capacity: list of heat capacities at constant volume at corresponding temperatures in eV/K^2,
+                }
         }
         """
         if self.relax_structure:
@@ -80,7 +85,7 @@ def calc(self, structure: Structure) -> dict:
         phonon.produce_force_constants()
         phonon.run_mesh()
         phonon.run_thermal_properties(t_step=self.t_step, t_max=self.t_max, t_min=self.t_min)
-        return phonon.get_thermal_properties_dict()
+        return {"phonon": phonon, "thermal_properties": phonon.get_thermal_properties_dict()}
 
 
 def _calc_forces(calculator: Calculator, supercell: PhonopyAtoms) -> ArrayLike:

diff --git a/tests/test_phonon.py b/tests/test_phonon.py
@@ -14,11 +14,11 @@ def test_phonon_calc(Li2O, LiFePO4, M3GNetCalc):
     results = pcalc.calc(Li2O)
 
     # Test values at 100 K
-    ind = results["temperatures"].tolist().index(300)
-    assert results["heat_capacity"][ind] == pytest.approx(59.91894069664282, rel=1e-2)
-    assert results["entropy"][ind] == pytest.approx(51.9081928335805, rel=1e-2)
-    assert results["free_energy"][ind] == pytest.approx(11.892105644441045, rel=1e-2)
+    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)
 
     results = list(pcalc.calc_many([Li2O, LiFePO4]))
     assert len(results) == 2
-    assert results[-1]["heat_capacity"][ind] == pytest.approx(550.6419940551511, rel=1e-2)
+    assert results[-1]["thermal_properties"]["heat_capacity"][ind] == pytest.approx(550.6419940551511, rel=1e-2)