Thomas Kittelmann
Thomas Kittelmann
As noticed today with @willend, the commands: ``` cif2hkl --powder --mode NUC -o Al.hkl Al.cif cif2hkl --xtal --mode NUC -o Al.xhkl Al.cif ``` produce files with wrong density values (but...
Hi there, A hopefully very easy to implement but potentially very useful feature would be to have the MCCODE_VERSION available as an easily comparable integer. This will make life a...
https://github.com/McStasMcXtrace/McCode/blob/2f807a909b79f3105a770c986cf1a622b9afc212/mcstas/CMakeLists.txt#L1C1-L2C1 Causes warnings in conda builds (where CMake is brand new) like: ``` CMake Deprecation Warning at mcstas/CMakeLists.txt:1 (cmake_minimum_required): Compatibility with CMake < 3.5 will be removed from a future...
``` ncrystal_vdos2ncmat --help Traceback (most recent call last): File "/home/runner/work/ncrystal/ncrystal/install/bin/ncrystal_vdos2ncmat", line 85, in import numpy as np ModuleNotFoundError: No module named 'numpy' ```
This is related to the issue of "differential cross sections", but loosely speaking (ignoring non-isotropic materials for now) one of the two variables (E,mu) is sampled and the other is...
NCrystal v2.0.0 (to be released shortly) will include support for scattering kernels. Although we will already be using the improved sampling algorithm for these that we published in 2018, I...
I have to postpone the update of the data-library page in connection with the incoming v3.6.0 release of NCrystal, since for some obscure reason images that look fine locally, fail...
On conda-forge the ncrystal-feedstock/recipe/meta.yaml currently has python in the host and run sections. However, as per https://conda-forge.org/docs/maintainer/knowledge_base.html (see the noarch-generic section), we should most likely only have a python dependency...
To be most systematic about ABI versioning, we could perhaps use: https://github.com/lvc/abi-compliance-checker
It would be great with some reasonable data files and recipes for a few different steels, since this material is not that uncommon in instrumentation support. It is unfortunately also...