mctools/ncrystal: NCrystal release 0.9.13

Published September 27, 2018 | Version v0.9.13

Software Open

Stop shipping hand-written .nxs files. Instead, attempt to auto-generate .nxs files from all shipped .ncmat files, and where possible ship those. This is done in order to ensure greater consistency and a lower burden of maintenance moving forward. During this process a few issues were found with Wyckoff positions in a few .nxs files, which should now be fixed by the new procedure.
Changed dcutoff for crystals with complex unit cells (like yttrium oxide) from 0.4Aa to 0.25Aa when loading from .ncmat. For all other .ncmat files in our data library, the value stays at 0.15Aa.
Fix LCBragg error in case of the double degenerate case where both neutron and lcaxis are parallel to (0,0,1).
Faster fillHKL function, in particular for very small dcutoff values.
The fillHKL function now supports the NCRYSTAL_FILLHKL_IGNOREFSQCUT environment variable, which can be used to disable the fsquarecut entirely.
Increased numerical stability in structure factor summation during PCBragg initialisation.
Phase out usage of non-standard constants like M_PI.
Increase MC overlay safety factor slightly for LCBragg scatter generation.
Improve colors and linestyles in ncrystal_inspectfile script.
LCBraggRef models use numerically stable summation.

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mctools/ncrystal-v0.9.13.zip md5:d2c3b8389e9a524792029bfcd32b447f	431.9 kB	Preview Download