diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonparser.py similarity index 99% rename from parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py rename to parser/parser-cp2k/cp2kparser/versions/cp2k262/commonparser.py index b6a4140ec3c3052bed13aef12d004887dc61a8a3..e0c81e8ffb8f1572a55b8eb73b7aa3aa0be62b17 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py +++ b/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\|", diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py index e586df18bb42f59e33a90999ccbe4f6c009278c7..5cd51d8906855b435ae0a852ee1986c4e91f0141 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py +++ b/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 diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py index 054725e8fd7db003e2c2b699fd793b690de6bb96..42eb8736adce5251105b255b70a53ac416efff44 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py +++ b/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 diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py index 29a3913dfa90f3b76227ac57cf65ef0528919a28..534a28d582e6dc0cb9b6c789750adc1baf146dea 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py +++ b/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 diff --git a/src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala b/src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala index 1a9de68dfeba1588f45b1e06007d285eb571d99a..9d5447a5a64646e524912436dd967ace085c5f0e 100644 --- a/src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala +++ b/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", diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py index 2cb0d12529c062c8cefdaa01d45b723f067c6a7c..9fac4cc10222e2134deb2a6c6478dbed194148b1 100644 --- a/test/unittests/cp2k_2.6.2/run_tests.py +++ b/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"]