diff --git a/parser/parser-cp2k/cp2kparser/scalainterface.py b/parser/parser-cp2k/cp2kparser/scalainterface.py index 528e1c573da19c2a3b27781ceffecf8e9d4568af..3c9e67c165cba6f285434bbfbf23160ef58587f2 100644 --- a/parser/parser-cp2k/cp2kparser/scalainterface.py +++ b/parser/parser-cp2k/cp2kparser/scalainterface.py @@ -2,8 +2,9 @@ This is the access point to the parser for the scala layer in the nomad project. """ +from __future__ import absolute_import import sys -import setup_paths +from . import setup_paths from nomadcore.parser_backend import JsonParseEventsWriterBackend from cp2kparser import CP2KParser diff --git a/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py b/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py index 06bcbc8202c1655b129b0b3998b2b877d309b543..3f6f02b6d1a8afe956f309d8f65c21e846b822c9 100644 --- a/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py +++ b/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py @@ -12,6 +12,7 @@ The actual calculation input contents can later be added to this object. Then the object can be queried for the results, or the default values defined by the cp2k_input.xml. """ +from __future__ import print_function import xml.etree.cElementTree as ET import logging @@ -68,7 +69,7 @@ def recursive_tree_generation(xml_element, for_metainfo=False, name_stack=[], ig ] name = "/".join(name_stack) if "/".join(name_stack) in kept_print_settings: - print "KEPT {}".format(name) + print("KEPT {}".format(name)) ignore = False else: return diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py index e2e2b145768f5967517fc093fd1ed2b2bb318a85..dece149075226214baae6d2aac9dc118ba45e1c7 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py @@ -1,3 +1,4 @@ +from __future__ import absolute_import import re import numpy as np import logging @@ -5,7 +6,7 @@ from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.simple_parser import extractOnCloseTriggers from nomadcore.caching_backend import CachingLevel from nomadcore.unit_conversion.unit_conversion import convert_unit -from inputparser import CP2KInputParser +from .inputparser import CP2KInputParser logger = logging.getLogger("nomad") diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py index f1a9c007bd36da9a411bb8d1d8b93e0eeb13fab9..8a8db07179a2b303c5e530dd04c347d99507d06a 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py @@ -1,6 +1,8 @@ +from __future__ import print_function +from __future__ import absolute_import from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.baseclasses import MainHierarchicalParser -from commonmatcher import CommonMatcher +from .commonmatcher import CommonMatcher import cp2kparser.generic.configurationreading import cp2kparser.generic.csvparsing from nomadcore.caching_backend import CachingLevel @@ -303,5 +305,5 @@ class CP2KGeoOptParser(MainHierarchicalParser): def debug(self): def wrapper(parser): - print "DEBUG" + print("DEBUG") return wrapper diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py index cca527c2ce983e8da71ab8befeaae1545ee99ee4..c87434f03408856dd185f74e8d131466cbef82b2 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py @@ -1,7 +1,8 @@ +from __future__ import absolute_import import numpy as np from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.baseclasses import MainHierarchicalParser -from commonmatcher import CommonMatcher +from .commonmatcher import CommonMatcher import cp2kparser.generic.configurationreading import cp2kparser.generic.csvparsing from nomadcore.caching_backend import CachingLevel @@ -296,7 +297,7 @@ class CP2KMDParser(MainHierarchicalParser): # Energy file if self.energy_iterator is not None: if (i_step + 1) % freqs["energies"][0] == 0: - line = self.energy_iterator.next() + line = next(self.energy_iterator) time = line[1] kinetic_energy = line[2] @@ -317,7 +318,7 @@ class CP2KMDParser(MainHierarchicalParser): # Cell file if self.cell_iterator is not None: if (i_step + 1) % freqs["cell"][0] == 0: - line = self.cell_iterator.next() + line = next(self.cell_iterator) cell = np.reshape(line, (3, 3)) self.cache_service["simulation_cell"] = cell diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py index 0a90533e96a9cba25d9374e66bf45983a2618521..cfd9e7a39ce3cf2d6a7b09fec07a32f080109675 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py @@ -1,8 +1,9 @@ +from __future__ import absolute_import from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.baseclasses import MainHierarchicalParser -from singlepointforceparser import CP2KSinglePointForceParser +from .singlepointforceparser import CP2KSinglePointForceParser from nomadcore.caching_backend import CachingLevel -from commonmatcher import CommonMatcher +from .commonmatcher import CommonMatcher import logging logger = logging.getLogger("nomad")