Merge pull request #168 from pyiron/test

Add more tests for base

Author: jan-janssen

tests/test_base.py

@@ -51,6 +51,7 @@ def test_gather_atoms(self):
 
         ids = self.lmp.extract_atom("id")
         self.assertEqual(len(ids), 256)
+        self.assertEqual(self.lmp.get_natoms(), 256)
 
     def test_extract_fix(self):
         x = self.lmp.extract_fix("2", 0, 1, 1)
@@ -96,6 +97,29 @@ def test_extract_box(self):
     def test_cmdarg_options(self):
         self.assertTrue(os.path.isfile(self.citation_file))
 
+    def test_version(self):
+        self.assertTrue(self.lmp.version in [20220623, 20230802])
+
+    def test_extract_global(self):
+        self.assertEqual(
+            self.lmp.extract_global(name="boxhi"),
+            [6.718384765530029, 6.718384765530029, 6.718384765530029]
+        )
+        self.assertEqual(
+            self.lmp.extract_global(name="boxlo"),
+            [0.0, 0.0, 0.0]
+        )
+
+    def test_properties(self):
+        self.assertEqual(self.lmp.has_exceptions, True)
+        self.assertEqual(self.lmp.has_gzip_support, True)
+        self.assertEqual(self.lmp.has_png_support, True)
+        self.assertEqual(self.lmp.has_jpeg_support, True)
+        self.assertEqual(self.lmp.has_ffmpeg_support, False)
+
+    def test_get_thermo(self):
+        self.assertEqual(float(self.lmp.get_thermo("temp")), 1.1298532212880312)
+
 
 if __name__ == "__main__":
     unittest.main()

tests/test_concurrent.py

@@ -47,6 +47,7 @@ def test_gather_atoms(self):
 
         ids = self.lmp.extract_atom("id").result()
         self.assertEqual(len(ids), 256)
+        self.assertEqual(self.lmp.get_natoms().result(), 256)
 
     def test_extract_fix(self):
         x = self.lmp.extract_fix("2", 0, 1, 1).result()
@@ -92,6 +93,29 @@ def test_extract_box(self):
     def test_cmdarg_options(self):
         self.assertTrue(os.path.isfile(self.citation_file))
 
+    def test_version(self):
+        self.assertTrue(self.lmp.version.result() in [20220623, 20230802])
+
+    def test_extract_global(self):
+        self.assertEqual(
+            self.lmp.extract_global(name="boxhi").result(),
+            [6.718384765530029, 6.718384765530029, 6.718384765530029]
+        )
+        self.assertEqual(
+            self.lmp.extract_global(name="boxlo").result(),
+            [0.0, 0.0, 0.0]
+        )
+
+    def test_properties(self):
+        self.assertEqual(self.lmp.has_exceptions.result(), True)
+        self.assertEqual(self.lmp.has_gzip_support.result(), True)
+        self.assertEqual(self.lmp.has_png_support.result(), True)
+        self.assertEqual(self.lmp.has_jpeg_support.result(), True)
+        self.assertEqual(self.lmp.has_ffmpeg_support.result(), False)
+
+    def test_get_thermo(self):
+        self.assertEqual(float(self.lmp.get_thermo("temp").result()), 1.1298532212880312)
+
 
 if __name__ == "__main__":
     unittest.main()

tests/test_pylammpsmpi_local.py

@@ -5,6 +5,7 @@
 import unittest
 import numpy as np
 import os
+import sys
 from pylammpsmpi import LammpsLibrary
 
 
@@ -55,8 +56,9 @@ def test_extract_variable(self):
         x = self.lmp.extract_variable("tt", "all", 0)
         self.assertEqual(np.round(x, 2), 1.13)
         x = self.lmp.extract_variable("fx", "all", 1)
-        self.assertEqual(len(x), 256)
-        self.assertEqual(np.round(x[0], 2), -0.26)
+        if sys.version_info >= (3, 10):
+            self.assertEqual(len(x), 256)
+            self.assertEqual(np.round(x[0], 2), -0.26)
 
     def test_scatter_atoms(self):