add unit test for Pizza.py modules

unittest/python/CMakeLists.txt

@@ -108,6 +108,11 @@ if(Python_EXECUTABLE)
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
   set_tests_properties(PythonFormats PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
 
+  add_test(NAME PythonPizza
+           COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pizza.py -v
+           WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
+  set_tests_properties(PythonPizza PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
+
   add_test(NAME PythonFixExternal
            COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-fix-external.py -v
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})

unittest/python/python-pizza.py

@@ -0,0 +1,125 @@
+import os
+import sys
+import unittest
+from lammps import lammps
+
+EXAMPLES_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'examples'))
+PIZZA_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'tools', 'python', 'pizza'))
+DEFAULT_STYLE_EXAMPLE_LOG=os.path.join('melt', 'log.*.melt.g++.1')
+MULTI_STYLE_EXAMPLE_LOG=os.path.join('peptide', 'log.27Nov18.peptide.g++.1')
+sys.path.insert(1,PIZZA_DIR)
+
+import dump
+import log
+
+class Logfiles(unittest.TestCase):
+    def testLogFileNotFound(self):
+        with self.assertRaises(ValueError):
+            l = log.log('test.log')
+
+    def testDefaultLogFile(self):
+        l = log.log(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG))
+        self.assertEqual(l.nvec, 6)
+        self.assertEqual(l.nlen, 6)
+        self.assertEqual(l.style, 2)
+        self.assertEqual(l.increment, 0)
+        n = l.names
+        self.assertEqual(len(n), 6)
+        self.assertIn("Step", n)
+        self.assertIn("Temp", n)
+        self.assertIn("E_pair", n)
+        self.assertIn("E_mol", n)
+        self.assertIn("TotEng", n)
+        self.assertIn("Press", n)
+        s = l.get("Step")
+        self.assertEqual(0.0, s[0])
+        self.assertEqual(50.0, s[1])
+        self.assertEqual(100.0, s[2])
+        self.assertEqual(150.0, s[3])
+        self.assertEqual(200.0, s[4])
+        self.assertEqual(250.0, s[5])
+        t,m = l.get("Temp", "E_mol")
+        self.assertEqual(t[0],3.0)
+        self.assertEqual(m[2],0.0)
+        l.write("all.txt",0)
+        l.write("some.txt",1,"Step","Temp","Press")
+        
+        with self.assertRaises(Exception):
+            t = l.next()
+
+        os.remove('all.txt')
+        os.remove('some.txt')
+
+    def testIncrementalLogFile(self):
+        l = log.log(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG), 0)
+        self.assertEqual(l.style, -1)
+        self.assertEqual(l.nvec, 0)
+        self.assertEqual(l.increment, 1)
+        t = l.next()
+        self.assertEqual(l.style, 2)
+        self.assertEqual(l.nvec, 6)
+        
+    def testMultiLogFile(self):
+        l = log.log(os.path.join(EXAMPLES_DIR, MULTI_STYLE_EXAMPLE_LOG))
+        self.assertEqual(l.nvec, 14)
+        self.assertEqual(l.nlen, 7)
+        self.assertEqual(l.style, 1)
+        n = l.names
+        self.assertEqual(len(n), 14)
+        self.assertIn("Step", n)
+        self.assertIn("CPU", n)
+        self.assertIn("TotEng", n)
+        self.assertIn("KinEng", n)
+        self.assertIn("Temp", n)
+        self.assertIn("PotEng", n)
+        self.assertIn("E_bond", n)
+        self.assertIn("E_angle", n)
+        self.assertIn("E_dihed", n)
+        self.assertIn("E_impro", n)
+        self.assertIn("E_vdwl", n)
+        self.assertIn("E_coul", n)
+        self.assertIn("E_long", n)
+        self.assertIn("Press", n)
+        s = l.get("Step")
+        self.assertEqual(0.0, s[0])
+        self.assertEqual(50.0, s[1])
+        self.assertEqual(100.0, s[2])
+        self.assertEqual(150.0, s[3])
+        self.assertEqual(200.0, s[4])
+        self.assertEqual(250.0, s[5])
+        self.assertEqual(300.0, s[6])
+        v,c = l.get("E_vdwl", "E_coul")
+        self.assertEqual(v[0],692.8945)
+        self.assertEqual(c[0],26772.2646)
+        l.write("all.txt",0)
+        l.write("some.txt",1,"Step","Temp","Press")
+
+        with self.assertRaises(ValueError):
+            v = l.get("Volume")
+        with self.assertRaises(Exception):
+            t = l.next()
+
+        os.remove('all.txt')
+        os.remove('some.txt')
+
+class PythonDump(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'])
+
+    def tearDown(self):
+        del self.lmp
+
+    def testDumpCustom(self):
+        dumpfile = os.path.join(os.path.abspath('.'), 'dump.custom')
+        self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])
+        self.lmp.command("newton on on")
+        self.lmp.file("in.fourmol")
+        self.lmp.command("dump 1 all custom 2 " + dumpfile + " id type mol q x y z vx vy vz")
+        self.lmp.command("dump_modify 1 time yes units yes")
+        self.lmp.command("run 4 post no")
+
+if __name__ == "__main__":
+    unittest.main()