From 9d28c018c8ca61dec7c10dc51382039b7dd1010f Mon Sep 17 00:00:00 2001
From: "Himanen, Lauri (himanel1)" <lauri.himanen@aalto.fi>
Date: Wed, 18 May 2016 21:58:24 +0300
Subject: [PATCH] Fixed changes coming from renamed metainfos.
---
.../cp2kparser/versions/cp2k262/commonmatcher.py | 2 +-
.../cp2kparser/versions/cp2k262/singlepointparser.py | 2 +-
test/unittests/cp2k_2.6.2/run_tests.py | 10 +++++-----
3 files changed, 7 insertions(+), 7 deletions(-)
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
index 6a2a4db..cdbe119 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
@@ -78,7 +78,7 @@ class CommonMatcher(object):
otherMetaInfo=["XC_functional", "self_interaction_correction_method"],
forwardMatch=True,
subMatchers=[
- SM( " DFT\| Multiplicity\s+(?P<target_multiplicity>{})".format(self.regex_i)),
+ SM( " DFT\| Multiplicity\s+(?P<spin_target_multiplicity>{})".format(self.regex_i)),
SM( " DFT\| Charge\s+(?P<total_charge>{})".format(self.regex_i)),
SM( " DFT\| Self-interaction correction \(SIC\)\s+(?P<self_interaction_correction_method>[^\n]+)"),
]
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
index 0fde035..3fb7a3a 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
@@ -136,7 +136,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
# Write the references to section_method and section_system
backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index)
- backend.addValue('single_configuration_calculation_to_system_description_ref', self.section_system_index)
+ backend.addValue('single_configuration_calculation_to_system_ref', self.section_system_index)
#===========================================================================
# adHoc functions. Primarily these
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index 9d3c37c..d3d5a37 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -297,7 +297,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertTrue(np.array_equal(atomic_forces, expected_result))
def test_atom_label(self):
- atom_labels = self.results["atom_label"]
+ atom_labels = self.results["atom_labels"]
expected_labels = np.array(8*["Si"])
self.assertTrue(np.array_equal(atom_labels, expected_labels))
@@ -315,7 +315,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertEqual(n_atoms, 8)
def test_atom_position(self):
- atom_position = self.results["atom_position"]
+ atom_position = self.results["atom_positions"]
expected_position = convert_unit(np.array([4.073023, 4.073023, 1.357674]), "angstrom")
self.assertTrue(np.array_equal(atom_position[-1, :], expected_position))
@@ -345,7 +345,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertEqual(coordinate_filename, expected_coordinate)
def test_target_multiplicity(self):
- multiplicity = self.results["target_multiplicity"]
+ multiplicity = self.results["spin_target_multiplicity"]
self.assertEqual(multiplicity, 1)
def test_total_charge(self):
@@ -357,7 +357,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertTrue(result)
def test_scf_dft_number_of_iterations(self):
- result = self.results["scf_dft_number_of_iterations"]
+ result = self.results["number_of_scf_iterations"]
self.assertEqual(result, 10)
def test_single_configuration_to_calculation_method_ref(self):
@@ -365,7 +365,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertEqual(result, 0)
def test_single_configuration_calculation_to_system_description_ref(self):
- result = self.results["single_configuration_calculation_to_system_description_ref"]
+ result = self.results["single_configuration_calculation_to_system_ref"]
self.assertEqual(result, 0)
def test_stress_tensor(self):
--
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