Merge pull request #95 from pyiron/abstract_test

Add test for abstract workflow class
pyiron · Nov 29, 2023 · b6bdb2f · b6bdb2f
2 parents 70aebfb + 77e7fb4
commit b6bdb2f
Show file tree

Hide file tree

Showing 2 changed files with 84 additions and 0 deletions.
diff --git a/tests/test_abstract_workflow_class.py b/tests/test_abstract_workflow_class.py
@@ -0,0 +1,19 @@
+import unittest
+
+from atomistics.workflows.shared.workflow import Workflow
+
+
+class WorkflowClass(Workflow):
+    pass
+
+
+class TestWorkflowClass(unittest.TestCase):
+    def test_generate_structures(self):
+        with self.assertRaises(NotImplementedError):
+            temp = WorkflowClass()
+            temp.generate_structures()
+
+    def test_analyse_structures(self):
+        with self.assertRaises(NotImplementedError):
+            temp = WorkflowClass()
+            temp.analyse_structures(output_dict={})
diff --git a/tests/test_evcurve_eos.py b/tests/test_evcurve_eos.py
@@ -0,0 +1,65 @@
+import numpy as np
+
+import unittest
+
+from atomistics.workflows.evcurve.fit import fit_equation_of_state
+
+
+class TestEvCurve(unittest.TestCase):
+    def setUp(self):
+        self.volumes = [
+            63.10883669478296,
+            63.77314023893856,
+            64.43744378309412,
+            65.10174732724975,
+            65.7660508714054,
+            66.43035441556098,
+            67.09465795971657,
+            67.7589615038722,
+            68.42326504802779,
+            69.08756859218344,
+            69.75187213633905
+        ]
+        self.energies = [
+            -13.39817505470619,
+            -13.4133940159381,
+            -13.425115937672247,
+            -13.433413658516752,
+            -13.438358754759532,
+            -13.439999952735112,
+            -13.438382355644501,
+            -13.433605756604651,
+            -13.42577121684493,
+            -13.41495739484744,
+            -13.401227593921211
+        ]
+
+    def test_birch(self):
+        fit_dict = fit_equation_of_state(volume_lst=self.volumes, energy_lst=self.energies, fittype='birch')
+        self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.43019853103964))
+        self.assertTrue(np.isclose(fit_dict['bulkmodul_eq'], 77.7433780646763))
+        self.assertTrue(np.isclose(fit_dict['b_prime_eq'], 1.2836228593874182))
+
+    def test_birchmurnaghan(self):
+        fit_dict = fit_equation_of_state(volume_lst=self.volumes, energy_lst=self.energies, fittype='birchmurnaghan')
+        self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.43019853103964))
+        self.assertTrue(np.isclose(fit_dict['bulkmodul_eq'], 77.74337806467966))
+        self.assertTrue(np.isclose(fit_dict['b_prime_eq'], 1.2836228593684815))
+
+    def test_murnaghan(self):
+        fit_dict = fit_equation_of_state(volume_lst=self.volumes, energy_lst=self.energies, fittype='murnaghan')
+        self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.43019853103964))
+        self.assertTrue(np.isclose(fit_dict['bulkmodul_eq'], 77.60443933015738))
+        self.assertTrue(np.isclose(fit_dict['b_prime_eq'], 1.2716548170090776))
+
+    def test_pouriertarantola(self):
+        fit_dict = fit_equation_of_state(volume_lst=self.volumes, energy_lst=self.energies, fittype='pouriertarantola')
+        self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.43019853103964))
+        self.assertTrue(np.isclose(fit_dict['bulkmodul_eq'], 77.61743376692809))
+        self.assertTrue(np.isclose(fit_dict['b_prime_eq'], 1.272111993713677))
+
+    def test_vinet(self):
+        fit_dict = fit_equation_of_state(volume_lst=self.volumes, energy_lst=self.energies, fittype='vinet')
+        self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.43019853103964))
+        self.assertTrue(np.isclose(fit_dict['bulkmodul_eq'], 77.61265363975706))
+        self.assertTrue(np.isclose(fit_dict['b_prime_eq'], 1.2734991618131122))