Update Abins tests, fix CASTEP tests
Test data needs updating due to changes in the Advanced Parameters. Have eyeballed some of the file changes and the changes seem fine. (There's also an increase in the written precision of atom positions, but that will be related to the new test data writer.) CASTEP data updated here, other codes to follow.
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- Testing/Data/UnitTest/LiOH_H2O_7Li_2D2O_LoadCASTEP_data.txt.md5 1 addition, 1 deletion...g/Data/UnitTest/LiOH_H2O_7Li_2D2O_LoadCASTEP_data.txt.md5
- Testing/Data/UnitTest/Si2-phonon_LoadCASTEP_data.txt.md5 1 addition, 1 deletionTesting/Data/UnitTest/Si2-phonon_LoadCASTEP_data.txt.md5
- Testing/Data/UnitTest/Si2-sc_LoadCASTEP_data.txt.md5 1 addition, 1 deletionTesting/Data/UnitTest/Si2-sc_LoadCASTEP_data.txt.md5
- Testing/Data/UnitTest/squaricn_no_sum_LoadCASTEP_data.txt.md5 1 addition, 1 deletion...ing/Data/UnitTest/squaricn_no_sum_LoadCASTEP_data.txt.md5
- Testing/Data/UnitTest/squaricn_sum_LoadCASTEP_data.txt.md5 1 addition, 1 deletionTesting/Data/UnitTest/squaricn_sum_LoadCASTEP_data.txt.md5
- docs/source/concepts/AbinsImplementation.rst 1 addition, 1 deletiondocs/source/concepts/AbinsImplementation.rst
- scripts/AbinsModules/GeneralLoadAbInitioTester.py 2 additions, 2 deletionsscripts/AbinsModules/GeneralLoadAbInitioTester.py
- scripts/test/Abins/AbinsLoadCASTEPTest.py 4 additions, 5 deletionsscripts/test/Abins/AbinsLoadCASTEPTest.py
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