diff --git a/Testing/Data/UnitTest/MgO-222-DISP_LoadCRYSTAL_data.txt.md5 b/Testing/Data/UnitTest/MgO-222-DISP_LoadCRYSTAL_data.txt.md5 index f1382112bd76a4162e81a9435f38dbab331931d7..54990f1d710cf5984839a19d3e112c3e09deee02 100644 --- a/Testing/Data/UnitTest/MgO-222-DISP_LoadCRYSTAL_data.txt.md5 +++ b/Testing/Data/UnitTest/MgO-222-DISP_LoadCRYSTAL_data.txt.md5 @@ -1 +1 @@ -9220a905185fcc7ac537decb674a7673 +dead2ba96ea33e418435aa03adbbbad3 diff --git a/Testing/Data/UnitTest/crystalB3LYP_LoadCRYSTAL_data.txt.md5 b/Testing/Data/UnitTest/crystalB3LYP_LoadCRYSTAL_data.txt.md5 index 1b92744717bacd36891dbe69574b35c63119dd9c..dbc1fe214aca0f97685574f50dc3078769b0e7aa 100644 --- a/Testing/Data/UnitTest/crystalB3LYP_LoadCRYSTAL_data.txt.md5 +++ b/Testing/Data/UnitTest/crystalB3LYP_LoadCRYSTAL_data.txt.md5 @@ -1 +1 @@ -1a3f3375ab6bc11d5c76d7e4441aabc7 +c5bd42405043b4e856a674f4a09fdfd1 diff --git a/Testing/Data/UnitTest/crystal_set_key_LoadCRYSTAL_data.txt.md5 b/Testing/Data/UnitTest/crystal_set_key_LoadCRYSTAL_data.txt.md5 index 6967e7b0e97e4a3b7460c4df218e225665de6404..83926d55313e18b0d109736806d8880dccb807ea 100644 --- a/Testing/Data/UnitTest/crystal_set_key_LoadCRYSTAL_data.txt.md5 +++ b/Testing/Data/UnitTest/crystal_set_key_LoadCRYSTAL_data.txt.md5 @@ -1 +1 @@ -21038d504c2265f7c7046c68a6fd2ac8 +a450d26388737291ad786f99e254b4a3 diff --git a/Testing/Data/UnitTest/mgo-GX_LoadCRYSTAL_data.txt.md5 b/Testing/Data/UnitTest/mgo-GX_LoadCRYSTAL_data.txt.md5 index 738678029e7c78703f0fd503218b3f820c1dd324..3dfc3fefe5b28179bbd2d1e57a09c839d56b23ea 100644 --- a/Testing/Data/UnitTest/mgo-GX_LoadCRYSTAL_data.txt.md5 +++ b/Testing/Data/UnitTest/mgo-GX_LoadCRYSTAL_data.txt.md5 @@ -1 +1 @@ -65d8d0a26ab8a2ae2fe50e6d7b392fac +912c101df8f4aa2ebafadac75415040e diff --git a/Testing/Data/UnitTest/toluene_molecule_LoadCRYSTAL17_data.txt.md5 b/Testing/Data/UnitTest/toluene_molecule_LoadCRYSTAL17_data.txt.md5 index 9c0d4e946b8c531c6dfe16f732e87d75e79bdc40..d8c6577d43d787e1ecca99dd106af3ffbe828882 100644 --- a/Testing/Data/UnitTest/toluene_molecule_LoadCRYSTAL17_data.txt.md5 +++ b/Testing/Data/UnitTest/toluene_molecule_LoadCRYSTAL17_data.txt.md5 @@ -1 +1 @@ -dcedfbda8976f92bc8775e1e1aa15362 +4e70ecd1aed776b8e83d78b150898cf3 diff --git a/Testing/Data/UnitTest/toluene_molecule_LoadCRYSTAL_data.txt.md5 b/Testing/Data/UnitTest/toluene_molecule_LoadCRYSTAL_data.txt.md5 index 9d1e360365c31b8efcd695e2fa439e853c65579e..401dd474c0eeb6f70f1318d2e4e3f55952df946d 100644 --- a/Testing/Data/UnitTest/toluene_molecule_LoadCRYSTAL_data.txt.md5 +++ b/Testing/Data/UnitTest/toluene_molecule_LoadCRYSTAL_data.txt.md5 @@ -1 +1 @@ -28b3a9ef50cf1b018aa93527b921bf24 +6ab7231dfe3e856749070a5d0119ebd5 diff --git a/scripts/test/Abins/AbinsLoadCRYSTALTest.py b/scripts/test/Abins/AbinsLoadCRYSTALTest.py index 4a4968e658ab4733012b6595124f34fc2e348cb6..14256b6b27c9df2e14acca0686bf0da274abc508 100644 --- a/scripts/test/Abins/AbinsLoadCRYSTALTest.py +++ b/scripts/test/Abins/AbinsLoadCRYSTALTest.py @@ -6,7 +6,6 @@ # SPDX - License - Identifier: GPL - 3.0 + from __future__ import (absolute_import, division, print_function) import unittest -from mantid.simpleapi import logger import AbinsModules @@ -15,7 +14,7 @@ class AbinsLoadCRYSTALTest(unittest.TestCase, AbinsModules.GeneralLoadAbInitioTe def tearDown(self): AbinsModules.AbinsTestHelpers.remove_output_files(list_of_names=["LoadCRYSTAL"]) - # *************************** USE CASES ******************************************** + # *************************** USE CASES ********************************************* # =================================================================================== # | Use cases: Gamma point calculation for CRYSTAL | # ===================================================================================