ncrystal-verify 4.4.0

Library for thermal neutron transport in crystals and other materials.

Verification tool for NCrystal installations

The ncrystal-verify package is non-binary package which is released along-side each release of NCrystal, with an identical version number. It provides a single command, ncrystal-verify, which can be used to validate that a particular installation of NCrystal is functional and produces expected results. In case of failure, ncrystal-verify ends with non-zero exit code.

Note that technically, the ncrystal-verify package depends on the ncrystal-python package with the same version number. Therefore, doing pip install ncrystal-verify should normally result in the appropriate version of ncrystal-verify being installed.

Examples of usage:

1. Launch with no arguments to require ALL tests to succeed. Tests that are missing optional dependencies will count as failures.

   $> ncrystal-verify
   

2. Only run tests with no missing dependencies. Those with missing optional dependencies will be reported as skipped, and will NOT count as failures.

   $> ncrystal-verify -m all
   

3. Get specific usage instructions:

   $> ncrystal-verify --help
   

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