diff --git a/Testing/Data/UnitTest/LiOH_H2O_7Li_2D2O_LoadCASTEP_data.txt.md5 b/Testing/Data/UnitTest/LiOH_H2O_7Li_2D2O_LoadCASTEP_data.txt.md5 index abd4f5884e1e4c9f1ed6af49ba306d8d710ace69..4e39ccf877dfa892e37c5c621c86d8172c6972fc 100644 --- a/Testing/Data/UnitTest/LiOH_H2O_7Li_2D2O_LoadCASTEP_data.txt.md5 +++ b/Testing/Data/UnitTest/LiOH_H2O_7Li_2D2O_LoadCASTEP_data.txt.md5 @@ -1 +1 @@ -2a07c4dd28ede6333e445bc21ac36ff9 +d48840f93de637c044aa9fbb6f4923ad diff --git a/Testing/Data/UnitTest/Si2-phonon_LoadCASTEP_data.txt.md5 b/Testing/Data/UnitTest/Si2-phonon_LoadCASTEP_data.txt.md5 index 8d792cbd95567abdd72e68fae9b2bb09fff314fc..517c5f9e6f6ffa00ab2df0212b902028a3f9d77f 100644 --- a/Testing/Data/UnitTest/Si2-phonon_LoadCASTEP_data.txt.md5 +++ b/Testing/Data/UnitTest/Si2-phonon_LoadCASTEP_data.txt.md5 @@ -1 +1 @@ -eeae67cfd917f31ba47a4d54903e413a +ab1f26d57faf6bde66165223bee03b40 diff --git a/Testing/Data/UnitTest/Si2-sc_LoadCASTEP_data.txt.md5 b/Testing/Data/UnitTest/Si2-sc_LoadCASTEP_data.txt.md5 index 3d55344ffb90cb0291b5696460903a9082c867ae..f1b5d3039c7711f984784982f67add736f8521ba 100644 --- a/Testing/Data/UnitTest/Si2-sc_LoadCASTEP_data.txt.md5 +++ b/Testing/Data/UnitTest/Si2-sc_LoadCASTEP_data.txt.md5 @@ -1 +1 @@ -9fa52167843fdad8759a534836796771 +4a8f8bb59c8148cad80fc02db83d3083 diff --git a/Testing/Data/UnitTest/squaricn_no_sum_LoadCASTEP_data.txt.md5 b/Testing/Data/UnitTest/squaricn_no_sum_LoadCASTEP_data.txt.md5 index 1d3350a3bcc37ad24b42865b7a2cf93357d85195..b6233443d8c92718d4acc7a128730bf3185dc14c 100644 --- a/Testing/Data/UnitTest/squaricn_no_sum_LoadCASTEP_data.txt.md5 +++ b/Testing/Data/UnitTest/squaricn_no_sum_LoadCASTEP_data.txt.md5 @@ -1 +1 @@ -9f499eb0c6fbce018cadd20787ff1353 +17e43d18f376c8739b1ef7ea4a864413 diff --git a/Testing/Data/UnitTest/squaricn_sum_LoadCASTEP_data.txt.md5 b/Testing/Data/UnitTest/squaricn_sum_LoadCASTEP_data.txt.md5 index 8c200f91356951ed05bb439ee1bb6526e827abe8..aa2ca9d42479442ae47f951791d893887740802f 100644 --- a/Testing/Data/UnitTest/squaricn_sum_LoadCASTEP_data.txt.md5 +++ b/Testing/Data/UnitTest/squaricn_sum_LoadCASTEP_data.txt.md5 @@ -1 +1 @@ -3748b8a102f7e57c424fd831a3e5748a +b14c0f98ce5a97d9ccd687463677d9c6 diff --git a/docs/source/concepts/AbinsImplementation.rst b/docs/source/concepts/AbinsImplementation.rst index 21463d62ab41ec4302c7e7f666b425dabc09800e..3b183227fa4fef41bc4b65d2c33e9dd0b04e9bee 100644 --- a/docs/source/concepts/AbinsImplementation.rst +++ b/docs/source/concepts/AbinsImplementation.rst @@ -117,7 +117,7 @@ reference data file with a specific build of Abins, instantiate a Loader and pass it to *save_ab_initio_test_data*. This takes two lines of Python, e.g.: :: python - reader = AbinsModules.LoadCRYSTAL(ab_initio_filename='my_calc.out') + reader = AbinsModules.LoadCRYSTAL(input_ab_initio_filename='my_calc.out') AbinsModules.GeneralLoadAbInitioTester.save_ab_initio_test_data(reader, 'my_new_test') which will write the necessary *my_new_test_data.txt* file and diff --git a/scripts/AbinsModules/GeneralLoadAbInitioTester.py b/scripts/AbinsModules/GeneralLoadAbInitioTester.py index 1301b1ffcc522c0ba514e99c4391b6e260525c24..f26ce6235ef114c49288fcc71050b6cf01d3adb3 100644 --- a/scripts/AbinsModules/GeneralLoadAbInitioTester.py +++ b/scripts/AbinsModules/GeneralLoadAbInitioTester.py @@ -74,8 +74,8 @@ class GeneralLoadAbInitioTester(object): # advanced_parameters is stored as a str but we unpack/compare to dict # so comparison will tolerate unimportant formatting changes - # self.assertEqual(correct_data["attributes"]["advanced_parameters"], - # json.loads(data["attributes"]["advanced_parameters"])) + self.assertEqual(correct_data["attributes"]["advanced_parameters"], + json.loads(data["attributes"]["advanced_parameters"])) try: self.assertEqual(AbinsModules.AbinsTestHelpers.find_file(filename + "." + extension), diff --git a/scripts/test/Abins/AbinsLoadCASTEPTest.py b/scripts/test/Abins/AbinsLoadCASTEPTest.py index 800a9ef8d73c1af1db8ddd27a008d0f1743bd1dd..f623bcce5182db8e82efc6bfefafc54a12b3243a 100644 --- a/scripts/test/Abins/AbinsLoadCASTEPTest.py +++ b/scripts/test/Abins/AbinsLoadCASTEPTest.py @@ -20,14 +20,13 @@ class AbinsLoadCASTEPTest(unittest.TestCase, AbinsModules.GeneralLoadAbInitioTes with self.assertRaises(ValueError): # noinspection PyUnusedLocal - poor_castep_reader = AbinsModules.LoadCASTEP(input_ab_initio_filename=1) + AbinsModules.LoadCASTEP(input_ab_initio_filename=1) def tearDown(self): AbinsModules.AbinsTestHelpers.remove_output_files(list_of_names=["LoadCASTEP"]) - -# *************************** USE CASES ******************************************** -# =================================================================================== + # *************************** USE CASES ******************************************** + # =================================================================================== # | Use case: Gamma point calculation and sum correction enabled during calculations| # =================================================================================== _gamma_sum = "squaricn_sum_LoadCASTEP" @@ -44,7 +43,7 @@ class AbinsLoadCASTEPTest(unittest.TestCase, AbinsModules.GeneralLoadAbInitioTes self.check(name=self._gamma_no_sum, loader=AbinsModules.LoadCASTEP) # =================================================================================== - # | Use case: more than one k-point and sum correction | + # | Use case: more than one k-point and sum correction | # =================================================================================== _many_k_sum = "Si2-phonon_LoadCASTEP"