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Indirect Geometry Changes¶
New Features¶
When loading resolution data containing NAN values into Data Analysis they will be replaced with zeros and a warning displayed to the user.
Added the quasielasticbayes package to the Linux standalone tarball.
Bugfixes¶
The data analysis GUI will no longer crash when using plot guess if the sample data contains NANs.
Fix bug when choosing the EISFDiffSphereAlkyl algorithm in the F(Q) fit tab of the Indirect - Data Analysis window.
Algorithms¶
New features¶
Added BayesQuasi2, based on the quickBayes package, as a replacement for the now deprecated BayesQuasi.
Added BayesStretch2, based on the quickBayes package, as a replacement for the now deprecated BayesStretch.
Bugfixes¶
Abins now delegates parsing of CASTEP .phonon files to the Euphonic library. This gives more robust handling of data files containing Gamma-points with LO-TO splitting; the legacy parser skips past other q-points to find these points, leading to an unpredictable loss of information. Whereas the previous parser favours points with LO-TO splitting, this implementation instead favours non-split points where available; these should give better statistics. Note that very problematic .phonon files which were losing data away from Gamma are rare; typically CASTEP will include the Gamma points at the top, as assumed by the current behaviour.
The Abins GAUSSIAN parser now reads “Standard Orientation” positions. This does not affect results but prevents errors when “Input Orientation” data is missing from the .log file.
Support vasprun.xml files from Vasp 6 in Abins/Abins2D. The data units have changed since Vasp 5 from atomic units to THz; this format is now detected and an appropriate frequency conversion factor is used.
Fixed a bin edge error and exception raised when performing an elastic reduction for a single scan with (ElasticEMUauReduction).