Added tests for comments.

parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py

@@ -246,6 +246,8 @@ class CP2KInputParser(BasicParser):
         self.input_tree.root_section.accessed = True
 
         for line in self.input_lines:
+
+            # Remove comments and whitespaces
             line = line.split('!', 1)[0].strip()
 
             # Skip empty lines
@@ -283,6 +285,8 @@ class CP2KInputParser(BasicParser):
             # Contents (keywords, default keywords)
             else:
                 split = line.split(' ', 1)
+                if len(split) <= 1:
+                    raise IndexError("A keyword in the CP2K input had no value associated with it. The line causing this is: '{}'".format(line))
                 keyword_name = split[0].upper()
                 keyword_value = split[1]
                 self.input_tree.set_keyword(path + "/" + keyword_name, keyword_value)

test/unittests/cp2k_2.6.2/input_preprocessing/comments/si_bulk8.inp

+! Starting comment
+&GLOBAL
+  PROJECT Si_bulk8 ! Keyword comment
+  RUN_TYPE ENERGY_FORCE
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+&FORCE_EVAL ! Section comment
+  METHOD Quickstep
+  &SUBSYS
+    &KIND Si
+      ELEMENT   Si
+      BASIS_SET DZVP-GTH-PADE
+      POTENTIAL GTH-PADE-q4
+    &END KIND
+    &CELL
+      A     5.430697500    0.000000000    0.000000000 ! test
+      B     0.000000000    5.430697500    0.000000000
+      C     0.000000000    0.000000000    5.430697500
+    &END CELL ! Comment in end tag
+    &COORD ! Comment where default keyword starts
+      Si    0.000000000    0.000000000    0.000000000
+      Si    0.000000000    2.715348700    2.715348700
+      Si    2.715348700    2.715348700    0.000000000
+      Si    2.715348700    0.000000000    2.715348700
+      Si    4.073023100    1.357674400    4.073023100
+      Si    1.357674400    1.357674400    1.357674400
+      Si    1.357674400    4.073023100    4.073023100
+      Si    4.073023100    4.073023100    1.357674400
+    &END COORD
+  &END SUBSYS
+  &DFT
+    BASIS_SET_FILE_NAME  ../../BASIS_SET
+    POTENTIAL_FILE_NAME  ../../GTH_POTENTIALS
+    &QS
+      EPS_DEFAULT 1.0E-10
+    &END QS
+    &MGRID
+      NGRIDS 4
+      CUTOFF 120
+      REL_CUTOFF 40
+    &END MGRID
+    &XC
+      &XC_FUNCTIONAL PADE
+      &END XC_FUNCTIONAL
+    &END XC
+    &SCF
+      SCF_GUESS ATOMIC
+      EPS_SCF 1.0E-5
+      MAX_SCF 50
+      &DIAGONALIZATION  ON
+        ALGORITHM STANDARD
+      &END DIAGONALIZATION
+      &MIXING  T
+        METHOD BROYDEN_MIXING
+        ALPHA 0.4
+        NBROYDEN 8
+      &END MIXING
+    &END SCF
+  &END DFT
+  &PRINT
+    &FORCES ON
+    &END FORCES
+  &END PRINT
+&END FORCE_EVAL
+! Comment at the end

test/unittests/cp2k_2.6.2/run_tests.py

@@ -446,6 +446,10 @@ class TestPreprocessor(unittest.TestCase):
         result = get_result("input_preprocessing/variable_multiple", "x_cp2k_CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF", optimize=False)
         self.assertEqual(result, 50)
 
+    def test_comments(self):
+        result = get_result("input_preprocessing/comments", "x_cp2k_CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF", optimize=False)
+        self.assertEqual(result, 120)
+
 
 #===============================================================================
 class TestGeoOpt(unittest.TestCase):
@@ -611,13 +615,13 @@ if __name__ == '__main__':
     suites = []
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestErrors))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestEnergyForce))
+    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestEnergyForce))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestStressTensorMethods))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSelfInteractionCorrectionMethod))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestConfigurationPeriodicDimensions))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSCFConvergence))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptOptimizers))