From 9e2f9716fb9f2b0242e2b6019b64a2f38f49d4e3 Mon Sep 17 00:00:00 2001 From: Lauri Himanen <lauri.himanen@aalto.fi> Date: Fri, 18 Nov 2016 17:07:29 +0200 Subject: [PATCH] Did some renamings according to the changes in baseclasse.py, fixed one invalid unit test. --- parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/run_tests.py | 2 +- parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py | 4 ++-- .../cp2kparser/versions/cp2k262/singlepointforceparser.py | 4 ++-- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/run_tests.py b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/run_tests.py index bb0a2ef..0dfd4d3 100644 --- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/run_tests.py +++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/run_tests.py @@ -479,7 +479,7 @@ class TestEnergyForce(unittest.TestCase): def test_program_basis_set_type(self): result = self.results["program_basis_set_type"] - self.assertEqual(result, "gaussian") + self.assertEqual(result, "gaussians") #=============================================================================== diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py index 5174b30..f1ab04f 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py @@ -6,13 +6,13 @@ import re import logging import pickle import numpy as np -from nomadcore.baseclasses import BasicParser +from nomadcore.baseclasses import AbstractBaseParser from cp2kparser.generic.inputparsing import metainfo_data_prefix, metainfo_section_prefix logger = logging.getLogger("nomad") #=============================================================================== -class CP2KInputParser(BasicParser): +class CP2KInputParser(AbstractBaseParser): """Used to parse out a CP2K input file. CP2K offers a complete structure for the input in an XML file, which can be diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointforceparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointforceparser.py index 6fb7a2e..dae4286 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointforceparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointforceparser.py @@ -1,11 +1,11 @@ import logging import numpy as np -from nomadcore.baseclasses import BasicParser +from nomadcore.baseclasses import AbstractBaseParser logger = logging.getLogger("nomad") #=============================================================================== -class CP2KSinglePointForceParser(BasicParser): +class CP2KSinglePointForceParser(AbstractBaseParser): """Used to parse out a force file printed out by a CP2K single point calculation. It is not exactly an ZYX file, so here we define separate parser. -- GitLab