diff --git a/Testing/Data/SystemTest/BenzeneBinWidthCASTEP.nxs.md5 b/Testing/Data/SystemTest/BenzeneBinWidthCASTEP.nxs.md5 index 2894a7a5302ff03cd1c872e49b07f5d72b8a4563..bca3dbb284d435324e5af1b41117e03406f98d2c 100644 --- a/Testing/Data/SystemTest/BenzeneBinWidthCASTEP.nxs.md5 +++ b/Testing/Data/SystemTest/BenzeneBinWidthCASTEP.nxs.md5 @@ -1 +1 @@ -8c4c9164cbd6256b8fe558a8cc5aab2f +3927dcd4999b921628501dad08ff140d diff --git a/Testing/Data/SystemTest/C6H5Cl-Gaussian.nxs.md5 b/Testing/Data/SystemTest/C6H5Cl-Gaussian.nxs.md5 index f1e705becf4e102b0739c5c63ce4866db79d13b1..e6fdb2e26a05001e7e3bbafdda2de2c9e421b2de 100644 --- a/Testing/Data/SystemTest/C6H5Cl-Gaussian.nxs.md5 +++ b/Testing/Data/SystemTest/C6H5Cl-Gaussian.nxs.md5 @@ -1 +1 @@ -426766659eb52b2cdca5f4c452269af6 +2d0ba9a56ef63248031cc24fb2c10fe8 diff --git a/Testing/Data/SystemTest/Na2SiF6_CASTEP.nxs.md5 b/Testing/Data/SystemTest/Na2SiF6_CASTEP.nxs.md5 index 406a60d0ad2b5df99d2273ebe8444bf26f6d7c35..9e4f8de20bc154a9f73fa0c16831de8c44118025 100644 --- a/Testing/Data/SystemTest/Na2SiF6_CASTEP.nxs.md5 +++ b/Testing/Data/SystemTest/Na2SiF6_CASTEP.nxs.md5 @@ -1 +1 @@ -6a9ebb184ce6cbad194d2f4217e8e6c2 +e6669ec5dd49fc7f2c835ba3a6ff707b diff --git a/Testing/Data/SystemTest/Na2SiF6_DMOL3.nxs.md5 b/Testing/Data/SystemTest/Na2SiF6_DMOL3.nxs.md5 index 17ae498c9f66c478e2779493ba53b437b8cd1b8e..3afc071803b0df558372b8d51228f872c5daaa35 100644 --- a/Testing/Data/SystemTest/Na2SiF6_DMOL3.nxs.md5 +++ b/Testing/Data/SystemTest/Na2SiF6_DMOL3.nxs.md5 @@ -1 +1 @@ -23947afbbcec326052018f34551993a3 +6e851997cfba0cec009e307fa1c95031 diff --git a/Testing/Data/SystemTest/TolueneLargerOrderAbins.nxs.md5 b/Testing/Data/SystemTest/TolueneLargerOrderAbins.nxs.md5 index 6f162e65e2187871e7d09931033ba4c62dc8501c..14b889dca0b8fbc5180b32d3967651334850be96 100644 --- a/Testing/Data/SystemTest/TolueneLargerOrderAbins.nxs.md5 +++ b/Testing/Data/SystemTest/TolueneLargerOrderAbins.nxs.md5 @@ -1 +1 @@ -7031da500c989b8ee3b7e884ab12426c +28ec7e6f3b4ff61f50d1eecdaf133471 diff --git a/Testing/Data/SystemTest/TolueneScale.nxs.md5 b/Testing/Data/SystemTest/TolueneScale.nxs.md5 index 9e1652d98002743d739737cb348e7c1e0fb74546..2dedd23c2f93c5fd6c14b2f83c1e9574f127d32a 100644 --- a/Testing/Data/SystemTest/TolueneScale.nxs.md5 +++ b/Testing/Data/SystemTest/TolueneScale.nxs.md5 @@ -1 +1 @@ -d1a0e156844c6459d230763742e21080 +e40d2e8696fe8608beea25299e3007c0 diff --git a/Testing/Data/SystemTest/TolueneScratchAbins.nxs.md5 b/Testing/Data/SystemTest/TolueneScratchAbins.nxs.md5 index ffd48113c4d5f8b80826ad666eca4a60f2c17b97..4d0cf21948d00106eb22702db9ac89465ec01127 100644 --- a/Testing/Data/SystemTest/TolueneScratchAbins.nxs.md5 +++ b/Testing/Data/SystemTest/TolueneScratchAbins.nxs.md5 @@ -1 +1 @@ -ab23cd079e36f46dd610dc22a9d8beac +c8a50f44d2b3300eb26e1a891c8c60fe diff --git a/Testing/SystemTests/tests/analysis/AbinsTest.py b/Testing/SystemTests/tests/analysis/AbinsTest.py index 0886c66a1425108f89d39c7d7829c2ddf2d25751..b13bb4113e6e9b987e7bd2f8cd5a59461cf9966a 100644 --- a/Testing/SystemTests/tests/analysis/AbinsTest.py +++ b/Testing/SystemTests/tests/analysis/AbinsTest.py @@ -176,7 +176,7 @@ class AbinsCRYSTALTestScratch(systemtesting.MantidSystemTest, HelperTestingClass self.ref_result = name + ".nxs" self.set_ab_initio_program("CRYSTAL") self.set_name(name) - self.set_order(AbinsConstants.QUANTUM_ORDER_FOUR) + self.set_order(AbinsConstants.QUANTUM_ORDER_TWO) self.case_from_scratch() def excludeInPullRequests(self): @@ -263,8 +263,8 @@ class AbinsCRYSTALTestLargerOrder(systemtesting.MantidSystemTest, HelperTestingC self.ref_result = name + ".nxs" self.set_ab_initio_program("CRYSTAL") self.set_name(name) - self.set_order(AbinsConstants.QUANTUM_ORDER_TWO) - self.case_restart_diff_order(AbinsConstants.QUANTUM_ORDER_THREE) + self.set_order(AbinsConstants.QUANTUM_ORDER_ONE) + self.case_restart_diff_order(AbinsConstants.QUANTUM_ORDER_TWO) def excludeInPullRequests(self): return True @@ -343,7 +343,7 @@ class AbinsCASTEPNoH(systemtesting.MantidSystemTest, HelperTestingClass): self.ref_result = name + ".nxs" self.set_ab_initio_program("CASTEP") self.set_name(name) - self.set_order(AbinsConstants.QUANTUM_ORDER_FOUR) + self.set_order(AbinsConstants.QUANTUM_ORDER_TWO) self.set_cross_section(cross_section="Total") self.case_from_scratch() self._wrk_1 = self._output_name @@ -394,7 +394,7 @@ class AbinsDMOL3TestScratch(systemtesting.MantidSystemTest, HelperTestingClass): self.ref_result = name + ".nxs" self.set_ab_initio_program("DMOL3") self.set_name(name) - self.set_order(AbinsConstants.QUANTUM_ORDER_FOUR) + self.set_order(AbinsConstants.QUANTUM_ORDER_TWO) self.set_cross_section(cross_section="Total") self.case_from_scratch() @@ -422,7 +422,7 @@ class AbinsGAUSSIANestScratch(systemtesting.MantidSystemTest, HelperTestingClass self.ref_result = name + ".nxs" self.set_ab_initio_program("GAUSSIAN") self.set_name(name) - self.set_order(AbinsConstants.QUANTUM_ORDER_FOUR) + self.set_order(AbinsConstants.QUANTUM_ORDER_TWO) self.set_cross_section(cross_section="Incoherent") self.case_from_scratch()