NCrystal : A library for thermal neutron transport in crystals and other materials
The ncrystal-python package provides the Python API and command-line scripts
for NCrystal. To function it needs to acess NCrystal shared library behind the
scenes, and as such it requires the ncrystal-core package to function.
In conda and Python environments, it is recommended that most users simply
install and depend on the package named ncrystal which itself depends on both
ncrystal-core and ncrystal-python.
Note that to support some esoteric installations, the ncrystal-python package
does not itself depend on the ncrystal-core package, which is another reason
that most users are recommended to simply install or depend only on the package
named ncrystal.
Installation of the ncrystal-python package more specifically provides (in
addition to what is found in the ncrystal-core package):
- The NCrystal python module.
- This allows you to do
import NCrystaland use the Python API of NCrystal.
- This allows you to do
- Command-line utilities.
- These commands (e.g.
nctool,ncrystal_cif2ncmat, ...) are actually themselves written in Python, and can also be accessed from the Python API itself via theNCrystal.climodule. - Note that the special command
ncrystal-configis provided by thencrystal-corepackage, not thencrystal-pythonpackage.
- These commands (e.g.
- Note that the
ncrystal-pythonpackage can only be installed via Python installation tools like pip. - For convenience, the
ncrystal-corepackage has a dependency onnumpy.
Referencing NCrystal in scientific work
A very substantial effort went into developing NCrystal. If you use it for your work, we would appreciate it if you would use the following primary reference in your work:
X.-X. Cai and T. Kittelmann, NCrystal: A library for thermal neutron transport, Computer Physics Communications 246 (2020) 106851, https://doi.org/10.1016/j.cpc.2019.07.015
For work benefitting from elastic physics (e.g. Bragg diffraction), we furthermore request that you additionally also use the following reference in your work:
T. Kittelmann and X.-X. Cai, Elastic neutron scattering models for NCrystal, Computer Physics Communications 267 (2021) 108082, https://doi.org/10.1016/j.cpc.2021.108082
For work benefitting from our inelastic physics, we furthermore request that you additionally also use the following reference in your work:
X.-X. Cai, T. Kittelmann, et. al., "Rejection-based sampling of inelastic neutron scattering", Journal of Computational Physics 380 (2019) 400-407, https://doi.org/10.1016/j.jcp.2018.11.043
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