import test infrastructure for c, c++ and python library usage

unittest/python/python-commands.py

@@ -0,0 +1,90 @@
+
+import sys,os,unittest
+from lammps import lammps
+
+class PythonCommand(unittest.TestCase):
+
+    def setUp(self):
+        machine=None
+        if 'LAMMPS_MACHINE_NAME' in os.environ:
+            machine=os.environ['LAMMPS_MACHINE_NAME']
+        self.lmp=lammps(name=machine,
+                        cmdargs=['-nocite',
+                                 '-log','none',
+                                 '-echo','screen',
+                                 '-var','zpos','1.5',
+                                 '-var','x','2'])
+        # create demo input strings and files
+        # a few commands to set up a box with a single atom
+        self.demo_input="""
+region       box block 0 $x 0 2 0 2
+create_box 1 box
+create_atoms 1 single 1.0 1.0 ${zpos}
+"""
+        # another command to add an atom and use a continuation line
+        self.cont_input="""
+create_atoms 1 single &
+            0.2 0.1 0.1
+"""
+        self.demo_file='in.test'
+        with open(self.demo_file,'w') as f:
+            f.write(self.demo_input)
+        self.cont_file='in.cont'
+        with open(self.cont_file,'w') as f:
+            f.write(self.cont_input)
+
+    # clean up temporary files
+    def tearDown(self):
+        if os.path.exists(self.demo_file):
+            os.remove(self.demo_file)
+        if os.path.exists(self.cont_file):
+            os.remove(self.cont_file)
+
+    ##############################
+    def testFile(self):
+        """Test reading commands from a file"""
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,0)
+        self.lmp.file(self.demo_file)
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,1)
+        self.lmp.file(self.cont_file)
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,2)
+
+    def testNoFile(self):
+        """Test (not) reading commands from no file"""
+        self.lmp.file(None)
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,0)
+
+    def testCommand(self):
+        """Test executing individual commands"""
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,0)
+        cmds = self.demo_input.splitlines()
+        for cmd in cmds:
+            self.lmp.command(cmd)
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,1)
+
+    def testCommandsList(self):
+        """Test executing commands from list of strings"""
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,0)
+        cmds = self.demo_input.splitlines()+self.cont_input.splitlines()
+        self.lmp.commands_list(cmds)
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,2)
+
+    def testCommandsString(self):
+        """Test executing block of commands from string"""
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,0)
+        self.lmp.commands_string(self.demo_input+self.cont_input)
+        natoms = int(self.lmp.get_natoms())
+        self.assertEqual(natoms,2)
+
+##############################
+if __name__ == "__main__":
+    unittest.main()