ncrystal
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NCrystal : a library for thermal neutron transport in crystals and other materials
During the work on #154 I am making command-line script functionality available as Python modules. One interesting and troublesome aspect in that respect is that while a command-line script can...
We had to skip mac-CI for the the ncrystal-notebook with the texture plugin example due to this. Perhaps it can be fixed?
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...