Thomas Kittelmann
Thomas Kittelmann
For two reasons we should migrate Python scripts to modules and install via entry points. 1. To allow systematic access to all cmdline scripts from the python API, without messing...
As discussed with @dddijulio and @XuShuqi7, we should support primary extinction correction to Bragg diffraction by adopting the model by Sabine: ``` The flow of radiation in a real crystal...
It is long overdue that we rename PCBragg to PowderBragg, to avoid confusion. We should go and check all the various documentation when doing that.
Some manterials have anisotropic atomic displacements (Uiso), so it would be good if we could support that. Hopefully this is just the HKL structure factor calculations that will change.
It would be super useful with a test which would (for all materials most likely) compare cross section curves with a reference, and only fail if they changed by more...
As reported during the Neuwave NCrystal workshop, it is possible to encounter CIF files with multiple uiso values for a particular spot (e.g. on position 0.5 0.5 0.5 one might...
In some google colab + condacolab notebooks we actually ended up with CONDA_PREFIX not being set. So it would be great if the ncrystal conda packages could be made to...
Highness plugins developed by @ShuqiXu7, @nicriz, @marquezj, @dddijulio, et. al. should be reviewed for adoption into core NCrystal. For the SANSND plugin, perhaps we could simply have a dedicated .ncmat...
As discussed with @marquezj @dddijulio: In a google colab environment where ncrystal, gemmi, and spglib are all pip installed, using the NCrystal cifutils results in warnings when gemmi or spglib...
``` CMake Warning (dev) at /usr/local/lib/python3.10/dist-packages/NCrystal/ncrystal_pyinst_data/lib/cmake/NCrystal/NCrystalTargets.cmake:61 (add_library): ADD_LIBRARY called with SHARED option but the target platform does not support dynamic linking. Building a STATIC library instead. This may lead to...