diff --git a/parser/parser-cp2k/cp2kparser/generic/inputparsing.py b/parser/parser-cp2k/cp2kparser/generic/inputparsing.py index 7505f29674148289e47311c5e59a6532afa7d944..d8132de861b56f36d875b2e175f29d6fe5022552 100644 --- a/parser/parser-cp2k/cp2kparser/generic/inputparsing.py +++ b/parser/parser-cp2k/cp2kparser/generic/inputparsing.py @@ -1,3 +1,5 @@ +from builtins import str +from builtins import object import numpy as np import logging from collections import defaultdict diff --git a/parser/parser-cp2k/cp2kparser/parser.py b/parser/parser-cp2k/cp2kparser/parser.py index fc0f105d4683d7f5657eb5f5afe482d5260a5aba..0bca72450628fb0d02b32963d083caadd66d6bcc 100644 --- a/parser/parser-cp2k/cp2kparser/parser.py +++ b/parser/parser-cp2k/cp2kparser/parser.py @@ -1,3 +1,5 @@ +from builtins import next +from builtins import range import os import re import logging @@ -31,7 +33,7 @@ class CP2KParser(ParserInterface): version_id = None run_type = None with open(self.parser_context.main_file, 'r') as outputfile: - for i_line in xrange(n_lines): + for i_line in range(n_lines): line = next(outputfile) result_version = regex_version.match(line) result_run_type = regex_run_type.match(line) diff --git a/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py b/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py index 3f6f02b6d1a8afe956f309d8f65c21e846b822c9..24465b1a5b5a8e012033411fdcc0d5f18a572847 100644 --- a/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py +++ b/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py @@ -13,11 +13,13 @@ the object can be queried for the results, or the default values defined by the cp2k_input.xml. """ from __future__ import print_function +from future import standard_library +standard_library.install_aliases() import xml.etree.cElementTree as ET import logging import json -import cPickle as pickle +import pickle from cp2kparser.generic.inputparsing import * logger = logging @@ -217,9 +219,9 @@ def generate_metainfo_recursively(obj, parent, container, name_stack): if isinstance(obj, Section): name_stack.append(obj.name) json = generate_section_metainfo_json(obj, parent, name_stack) - for child in obj.sections.itervalues(): + for child in obj.sections.values(): generate_metainfo_recursively(child[0], obj, container, name_stack) - for child in obj.keywords.itervalues(): + for child in obj.keywords.values(): generate_metainfo_recursively(child[0], obj, container, name_stack) if obj.section_parameter is not None: generate_metainfo_recursively(obj.section_parameter, obj, container, name_stack) diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py index 16a9fcc654606768d5f619d260a2207c7d9a7f60..52bc4311bd1abf47545a3029d335ccf6412252eb 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py @@ -1,4 +1,6 @@ from __future__ import absolute_import +from builtins import str +from builtins import object import re import numpy as np import logging diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py index f0b92a33c4d34b5d2fa3f6fbcd22b6b86a0898f5..3f667438b6e0f593ef35d9461c09825b22c09bfa 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py @@ -1,5 +1,7 @@ from __future__ import print_function from __future__ import absolute_import +from builtins import next +from builtins import range from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.baseclasses import MainHierarchicalParser from .commonmatcher import CommonMatcher diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py index a9f6b68d79316c287d0e46f6bd76deccb7c6e94b..ef2a6ef38660c7f30e86d04d59892ecdec81e5f2 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py @@ -1,7 +1,10 @@ +from future import standard_library +standard_library.install_aliases() +from builtins import object import os import re import logging -import cPickle as pickle +import pickle import numpy as np from nomadcore.baseclasses import BasicParser from cp2kparser.generic.inputparsing import * @@ -435,7 +438,7 @@ class CP2KInputParser(BasicParser): self.backend.addValue(name, default_keyword.value) # Subsections - for name, subsections in section.sections.iteritems(): + for name, subsections in section.sections.items(): for subsection in subsections: self.fill_metadata_recursively(subsection, name_stack) diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py index 1ee0fca34593cf820a787b59fdd7ebad95959bd5..15e9cd8f268697647335a3507f066b594f79f117 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py @@ -1,4 +1,6 @@ from __future__ import absolute_import +from builtins import next +from builtins import range import numpy as np from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.baseclasses import MainHierarchicalParser diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py index 870135bd76f19f2b19da7e6027e1b532fd9933e2..5c1c3d69e32f07fffff75ae946d292cacd022864 100644 --- a/test/unittests/cp2k_2.6.2/run_tests.py +++ b/test/unittests/cp2k_2.6.2/run_tests.py @@ -672,7 +672,7 @@ class TestGeoOptTrajectory(unittest.TestCase): systems = results["section_system"] i_conf = 0 - for calc in single_conf.itervalues(): + for calc in single_conf.values(): system_index = calc["single_configuration_calculation_to_system_ref"][0] system = systems[system_index] pos = system["atom_positions"]