ncrystal
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mctools
NCrystal : a library for thermal neutron transport in crystals and other materials
This could be incredibly useful, but obviously we need to work down through a bunch of false positives. For v3.7.1 I found and fixed 7 bugs, based on the command:...
Hi, I get a weird behaviour when trying to read a CIF file from Crystallography Open Database. Loading the structure of the Al2O3 without forcing the space group gives me...
Refactor code in __init__.py and migrate almost all of it to submodules.
As we discussed, when you create an NCMATComposer object from a CIF file, it can be a bit confusing that the labels are not elements even for simple cases: ```...
People developing coherent single-phonon plugins, might try to use our unofficial workaround: ``` @CUSTOM_UNOFFICIALHACKS vdos2sab_ignorecontrib 1 1 ``` However, this hack is applied only in the std scatter factory, so...
Discussing with @marquezj , @dddijulio , @xushuqi77 . It seems S(q,w) = (1/kT)*S(alpha,beta), and beta has opposite sign of omega (beta=-hbar*omega/kT, alpha = hbar^2/2*M*kT * qval^2). We need to specify...
This should be relatively easy, we just need some "void" or "empty" pseudo-atoms. E.g. 98% site occupancy factors in Aluminium could be added as: ``` @ATOMDB Al is 0.98 Al...
We should stop printing warnings from python modules via simple print statements and instead emit them via the standard warnings module. A few things to consider: * cmdline tools should...
We could consider accepting a "crystallite size"/"mosaic block size" parameter and implement peak broadening due to small grain size via Scherrers formula: https://en.wikipedia.org/wiki/Scherrer_equation
I realised that we might be able to improve the speed with which we can sample scattering events for incoherent elastic scattering, beyond what we have now - in the...