Fixed unit conversion error in scf onvergence criteria, + some refactoring.

parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py → parser/parser-cp2k/cp2kparser/versions/cp2k262/commonparser.py

@@ -6,20 +6,20 @@ import logging
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.caching_backend import CachingLevel
 from nomadcore.unit_conversion.unit_conversion import convert_unit
-from nomadcore.baseclasses import CommonMatcher
+from nomadcore.baseclasses import CommonParser
 from .inputparser import CP2KInputParser
 logger = logging.getLogger("nomad")
 
 
 #===============================================================================
-class CP2KCommonMatcher(CommonMatcher):
+class CP2KCommonParser(CommonParser):
     """
     This class is used to store and instantiate common parts of the
     hierarchical SimpleMatcher structure used in the parsing of a CP2K
     output file.
     """
     def __init__(self, parser_context):
-        super(CP2KCommonMatcher, self).__init__(parser_context)
+        super(CP2KCommonParser, self).__init__(parser_context)
         self.section_method_index = None
         self.section_system_index = None
         self.test_electronic_structure_method = "DFT"
@@ -285,7 +285,7 @@ class CP2KCommonMatcher(CommonMatcher):
                         SM( "                        max_scf:\s+(?P<scf_max_iteration>{})".format(self.regexs.regex_i)),
                         SM( "                        max_scf_history:\s+{}".format(self.regexs.regex_i)),
                         SM( "                        max_diis:\s+{}".format(self.regexs.regex_i)),
-                        SM( "                        eps_scf:\s+(?P<scf_threshold_energy_change>{})".format(self.regexs.regex_f)),
+                        SM( "                        eps_scf:\s+(?P<scf_threshold_energy_change__hartree>{})".format(self.regexs.regex_f)),
                     ]
                 ),
                 SM( " MP2\|",

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

@@ -4,7 +4,7 @@ from builtins import next
 from builtins import range
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.baseclasses import MainHierarchicalParser
-from .commonmatcher import CP2KCommonMatcher
+from .commonparser import CP2KCommonParser
 import cp2kparser.generic.configurationreading
 import cp2kparser.generic.csvparsing
 from nomadcore.caching_backend import CachingLevel
@@ -21,7 +21,7 @@ class CP2KGeoOptParser(MainHierarchicalParser):
         """
         """
         super(CP2KGeoOptParser, self).__init__(file_path, parser_context)
-        self.setup_common_matcher(CP2KCommonMatcher(parser_context))
+        self.setup_common_matcher(CP2KCommonParser(parser_context))
         self.traj_iterator = None
         self.energy_reeval_quickstep = None
 

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

@@ -4,7 +4,7 @@ from builtins import range
 import numpy as np
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.baseclasses import MainHierarchicalParser
-from .commonmatcher import CP2KCommonMatcher
+from .commonparser import CP2KCommonParser
 import cp2kparser.generic.configurationreading
 import cp2kparser.generic.csvparsing
 from nomadcore.caching_backend import CachingLevel
@@ -23,7 +23,7 @@ class CP2KMDParser(MainHierarchicalParser):
         """
         """
         super(CP2KMDParser, self).__init__(file_path, parser_context)
-        self.setup_common_matcher(CP2KCommonMatcher(parser_context))
+        self.setup_common_matcher(CP2KCommonParser(parser_context))
         self.traj_iterator = None
         self.vel_iterator = None
         self.energy_iterator = None

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

@@ -3,7 +3,7 @@ from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.baseclasses import MainHierarchicalParser
 from .singlepointforceparser import CP2KSinglePointForceParser
 from nomadcore.caching_backend import CachingLevel
-from .commonmatcher import CP2KCommonMatcher
+from .commonparser import CP2KCommonParser
 import logging
 logger = logging.getLogger("nomad")
 
@@ -18,7 +18,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
         """
         """
         super(CP2KSinglePointParser, self).__init__(file_path, parser_context)
-        self.setup_common_matcher(CP2KCommonMatcher(parser_context))
+        self.setup_common_matcher(CP2KCommonParser(parser_context))
 
         #=======================================================================
         # Cache levels

src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala

@@ -49,7 +49,7 @@ object Cp2kParser extends SimpleExternalParserGenerator(
     "parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py",
     "parser-cp2k/cp2kparser/versions/cp2k262/singlepointforceparser.py",
     "parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py",
-    "parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py",
+    "parser-cp2k/cp2kparser/versions/cp2k262/commonparser.py",
     "parser-cp2k/cp2kparser/versions/cp2k262/input_data/cp2k_input_tree.pickle",
     "parser-cp2k/cp2kparser/scalainterface.py",
     "nomad_meta_info/public.nomadmetainfo.json",

test/unittests/cp2k_2.6.2/run_tests.py

@@ -295,7 +295,7 @@ class TestEnergyForce(unittest.TestCase):
 
     def test_scf_threshold_energy_change(self):
         result = self.results["scf_threshold_energy_change"]
-        self.assertEqual(result, 1.00E-07)
+        self.assertEqual(result, convert_unit(1.00E-07, "hartree"))
 
     def test_number_of_spin_channels(self):
         result = self.results["number_of_spin_channels"]