Abins: improve handling of isotopic cross-sections #38621
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This is a squashed version of mantidproject#38448 Create failing test: Abins get_cross_section for Zn65 This isotope currently gives a NaN cross-section. We should ensure that unsupported isotopes give a noisy error instead. Implement ValueError for NaN cross-section data Fix missing return value, test good cases Begin refactoring Abins isotope handling - remove "substitution" logic branch - instead delegate isotope detection and workspace naming to a new class - in this commit a new Atom is still (unnecessarily) spawned to get cross-section Continue refactor: streamline _create_workspace We can now pass on the AtomInfo object rather than its consitituent data. Continue refactor: move AtomInfo into _fill_s_workspace methods Simplify get_cross_section from an established AtomInfo Handle neutron data for atoms where one isotope = mixture In cases such as F, one isotope is so dominant that essentially we would always use the properties of the standard mixture. Oddly, in this case Mantid will not find neutron data if the atomic mass was provided. i.e. Atom('F').neutron() works, but Atom('F', 19).neutron() returns a dict full of NaN, despite them having exactly the same mass. Update Abins2D to use AtomInfo class Handle some more Abins isotope challenging cases Abins input files usually give the element symbol and mass. These masses often do not match exactly to those in Mantid's data. - In the case that the nearest isotope has no data, but the "mixture" is _quite_ near the target mass (0.01 amu, for now), log a warning and use the mixture. This helps handle nasty cases like 127I where Mantid has _slightly_ different masses for the pure isotope and mixture, but essentially it is a 100% mixture and there is no neutron-scattering data for the isolated isotope. - If the nearest isotope has no data and the standard mixture is too far away, raise an error. Direct unit test for AtomInfo Test refactor: move error check closer to source The error is now raised by the data class when we try to access a property that uses Atom. As such it is not really a get_cross_section test any more and can be moved out. Add release note Tweak release note format Update scripts/abins/abinsalgorithm.py Co-authored-by: Adri Diaz <146007827+adriazalvarez@users.noreply.github.com> Move AtomInfo to separate file Tighten epsilon for "same" mass values, re-use in atominfo This gets rid of a hard-coded epsilon. Strictly these two comparisons are not quite doing the same thing, but this precision should be good for both.
peterfpeterson
merged commit c47e4b5
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mantidproject:ornl-next
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This is a squashed version of #38448 into
ornl-next