python3: futurize stage2

parser/parser-cp2k/cp2kparser/generic/inputparsing.py

+from builtins import str
+from builtins import object
 import numpy as np
 import logging
 from collections import defaultdict

parser/parser-cp2k/cp2kparser/parser.py

+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)

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)

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

 from __future__ import absolute_import
+from builtins import str
+from builtins import object
 import re
 import numpy as np
 import logging

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

 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

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

+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)
 

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

 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

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"]