Add tests

python/lammps.py

@@ -2388,7 +2388,7 @@ class IPyLammps(PyLammps):
     :type zoom: float
     :param background_color: background color of scene
     :type background_color: string
-    
+
     :return: Image instance used to display image in notebook
     :rtype: :py:class:`IPython.core.display.Image`
     """

unittest/python/CMakeLists.txt

@@ -30,7 +30,7 @@ if (Python_EXECUTABLE)
   if(ENABLE_COVERAGE)
     find_program(COVERAGE_BINARY coverage)
     find_package_handle_standard_args(COVERAGE DEFAULT_MSG COVERAGE_BINARY)
-    
+
     if(COVERAGE_FOUND)
         set(PYTHON_TEST_RUNNER ${Python_EXECUTABLE} ${COVERAGE_BINARY} run --parallel-mode --include=${LAMMPS_PYTHON_DIR}/lammps.py --omit=${LAMMPS_PYTHON_DIR}/install.py)
     else()
@@ -59,6 +59,11 @@ if (Python_EXECUTABLE)
            COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-capabilities.py -v
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
   set_tests_properties(PythonCapabilities PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
+
+  add_test(NAME PythonPyLammps
+           COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pylammps.py -v
+           WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
+  set_tests_properties(PythonPyLammps PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
 else()
   message(STATUS "Skipping Tests for the LAMMPS Python Module: no suitable Python interpreter")
 endif()

unittest/python/python-capabilities.py

@@ -28,6 +28,9 @@ class PythonCapabilities(unittest.TestCase):
     def tearDown(self):
         del self.lmp
 
+    def test_version(self):
+        self.assertGreaterEqual(self.lmp.version(), 20200824)
+
     def test_has_gzip_support(self):
         self.assertEqual(self.lmp.has_gzip_support, self.cmake_cache['WITH_GZIP'])
 

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()