ncrystal-python 4.2.2

Library for thermal neutron transport in crystals and other materials.

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 NCrystal and use the Python API of NCrystal.
• 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 the NCrystal.cli module.
  • Note that the special command ncrystal-config is provided by the ncrystal-core package, not the ncrystal-python package.
• Note that the ncrystal-python package can only be installed via Python installation tools like pip.
• For convenience, the ncrystal-core package has a dependency on numpy.

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