Add tests

unittest/python/python-pylammps.py

@@ -0,0 +1,49 @@
+import sys,os,unittest
+from lammps import PyLammps
+
+class PythonPyLammps(unittest.TestCase):
+    def setUp(self):
+        machine = None
+        if 'LAMMPS_MACHINE_NAME' in os.environ:
+            machine=os.environ['LAMMPS_MACHINE_NAME']
+        self.pylmp = PyLammps(name=machine,  cmdargs=['-nocite', '-log','none', '-echo','screen'])
+
+        if 'LAMMPS_CMAKE_CACHE' in os.environ:
+            self.cmake_cache = {}
+
+            with open(os.environ['LAMMPS_CMAKE_CACHE'], 'r') as f:
+                for line in f:
+                    line = line.strip()
+                    if not line or line.startswith('#') or line.startswith('//'): continue
+                    parts = line.split('=')
+                    key, value_type = parts[0].split(':')
+                    if len(parts) > 1:
+                        value = parts[1]
+                        if value_type == "BOOL":
+                            value = (value.upper() == "ON")
+                    else:
+                        value = None
+                    self.cmake_cache[key] = value
+
+    def tearDown(self):
+        self.pylmp.close()
+        del self.pylmp
+
+    def test_version(self):
+        self.assertGreaterEqual(self.pylmp.version(), 20200824)
+
+    def test_create_box(self):
+        self.pylmp.region("box block", 0, 2, 0, 2, 0, 2)
+        self.pylmp.create_box(1, "box")
+
+        x = [
+          1.0, 1.0, 1.0,
+          1.0, 1.0, 1.5
+        ]
+
+        types = [1, 1]
+
+        self.assertEqual(self.pylmp.lmp.create_atoms(2, id=None, type=types, x=x), 2)
+
+if __name__ == "__main__":
+    unittest.main()