Merge pull request #254 from pyiron/thermal_expansion_bug_fix

Fix bug in thermal expansion
pyiron · Apr 25, 2024 · 93a5274 · 93a5274
2 parents a5e63bf + 12cc6c3
commit 93a5274
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Showing 3 changed files with 15 additions and 12 deletions.
diff --git a/atomistics/workflows/quasiharmonic.py b/atomistics/workflows/quasiharmonic.py
@@ -67,6 +67,9 @@ def get_thermal_properties(
     volume_lst = np.array(get_volume_lst(structure_dict=structure_dict)) / np.prod(
         repeat_vector
     )
+    eng_internal_dict = {
+        key: value / np.prod(repeat_vector) for key, value in eng_internal_dict.items()
+    }
     if quantum_mechanical:
         tp_collect_dict = _get_thermal_properties_quantum_mechanical(
             phonopy_dict=phonopy_dict,

diff --git a/tests/test_quasiharmonic_lammps.py b/tests/test_quasiharmonic_lammps.py
@@ -59,16 +59,16 @@ def test_calc_phonons(self):
         self.assertTrue(tp_collect_dict["free_energy"][-1] > -2.7)
         self.assertTrue(tp_collect_dict["entropy"][0] < 0.1)
         self.assertTrue(tp_collect_dict["entropy"][0] > 0.0)
-        self.assertTrue(tp_collect_dict["entropy"][-1] < 270)
-        self.assertTrue(tp_collect_dict["entropy"][-1] > 269)
+        self.assertTrue(tp_collect_dict["entropy"][-1] < 273)
+        self.assertTrue(tp_collect_dict["entropy"][-1] > 272)
         self.assertTrue(tp_collect_dict["heat_capacity"][0] < 0.1)
         self.assertTrue(tp_collect_dict["heat_capacity"][0] > 0.0)
         self.assertTrue(tp_collect_dict["heat_capacity"][-1] < 100)
         self.assertTrue(tp_collect_dict["heat_capacity"][-1] > 99)
-        self.assertTrue(tp_collect_dict["volumes"][-1] < 66.6)
-        self.assertTrue(tp_collect_dict["volumes"][-1] > 66.5)
-        self.assertTrue(tp_collect_dict["volumes"][0] < 66.5)
-        self.assertTrue(tp_collect_dict["volumes"][0] > 66.4)
+        self.assertTrue(tp_collect_dict["volumes"][-1] < 68.6)
+        self.assertTrue(tp_collect_dict["volumes"][-1] > 68.5)
+        self.assertTrue(tp_collect_dict["volumes"][0] < 66.8)
+        self.assertTrue(tp_collect_dict["volumes"][0] > 66.7)
         thermal_properties_dict = workflow.get_thermal_properties(
             temperatures=[100, 1000],
             output_keys=["temperatures", "volumes"],

diff --git a/tests/test_quasiharmonic_lammps_functional.py b/tests/test_quasiharmonic_lammps_functional.py
@@ -77,16 +77,16 @@ def test_calc_phonons(self):
         self.assertTrue(tp_collect_dict["free_energy"][-1] > -2.7)
         self.assertTrue(tp_collect_dict["entropy"][0] < 0.1)
         self.assertTrue(tp_collect_dict["entropy"][0] > 0.0)
-        self.assertTrue(tp_collect_dict["entropy"][-1] < 270)
-        self.assertTrue(tp_collect_dict["entropy"][-1] > 269)
+        self.assertTrue(tp_collect_dict["entropy"][-1] < 273)
+        self.assertTrue(tp_collect_dict["entropy"][-1] > 272)
         self.assertTrue(tp_collect_dict["heat_capacity"][0] < 0.1)
         self.assertTrue(tp_collect_dict["heat_capacity"][0] > 0.0)
         self.assertTrue(tp_collect_dict["heat_capacity"][-1] < 100)
         self.assertTrue(tp_collect_dict["heat_capacity"][-1] > 99)
-        self.assertTrue(tp_collect_dict["volumes"][-1] < 66.6)
-        self.assertTrue(tp_collect_dict["volumes"][-1] > 66.5)
-        self.assertTrue(tp_collect_dict["volumes"][0] < 66.5)
-        self.assertTrue(tp_collect_dict["volumes"][0] > 66.4)
+        self.assertTrue(tp_collect_dict["volumes"][-1] < 68.6)
+        self.assertTrue(tp_collect_dict["volumes"][-1] > 68.5)
+        self.assertTrue(tp_collect_dict["volumes"][0] < 66.8)
+        self.assertTrue(tp_collect_dict["volumes"][0] > 66.7)
         thermal_properties_dict = get_thermal_properties(
             eng_internal_dict=eng_internal_dict,
             phonopy_dict=phonopy_dict,