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NeutronPy

Warning

v0.x.0 releases may not be backwards compatibile. This software is in a fluid state and undergoing rapid changes. The v1.0.0 release will indicate the start of backwards compatibile updates. Major number releases (x.0) may break backwards compatibility, but users will be notified in the changelog.

master master :: develop develop :: coverage coverage

NeutronPy is a python library with commonly used tools for neutron scattering measurements, primarily for Triple Axis Spectrometer data, but easily applied to other types of data, including Time of Flight.

  • Triple Axis Spectrometer resolution function calculation (Translated from ResLib), including:
    • Resolution ellipses
    • Instrument visualization
  • Form factor calculation, including:
    • Structure factors with support for
      • Mass Normalization
      • Debye-Waller factor
      • Unit cell visualization
    • Single-ion magnetic form factor calculation
  • Least-Squares fitting (KMPFIT, based on the C-implementation of MPFIT, from the Kapteyn package)
  • Basic data operations
    • Binning
    • Monitor Normalization
    • Calculated peak integrated intensity, position, and width
    • Loading from known filetypes
    • Plotting
    • Slicing
  • And More...

See Roadmap for future features

NeutronPy was originally developed by David M Fobes in the Neutron Scattering Group, part of the Condensed Matter Physics & Materials Science Department (CMPMSD) at Brookhaven National Laboratory. It is currently being developed in the MPA-CMMS department of Los Alamos National Laboratory. Both are US Department of Energy, Office of Basic Energy Sciences funded laboratories.

NeutronPy is a work-in-progress (see the roadmap in the wiki for indications of new upcoming features) and as such, still has many bugs, so use at your own risk. See the Disclaimer below. To report bugs or suggest features see the Contributions section below.

Requirements

The following packages are required to install this library:

  • Python >= 2.6 (incl. python 3)
  • numpy >= 1.8.0
  • scipy >= 0.13.0
  • Cython >= 0.20
  • matplotlib >= 1.3.0 (optional, plotting)
  • nose >= 1.3.0 (optional, tests)
  • h5py (optional, file IO)

Installation

It is recommended that you use pip to install NeutronPy:

pip install neutronpy

Documentation

Documentation is available at neutronpy.github.io, or can be built using sphinx by navigating to the doc/ folder and executing make html; results will be in the doc/_build/ folder.

Contributions

Contributions may be made by submitting a pull-request for review using the fork-and-pull method on GitHub. Feature requests and bug reports can be made using the GitHub issues interface.

Copyright & Licensing

Copyright (c) 2014-2016, David M. Fobes, Released under terms in LICENSE.

KMPFIT and MPFIT are currently used in part from the Kapteyn package and a custom implementation of the MINPACK-1 Least Squares Fitting Library in C, released under the terms in LICENSE.KAPTEYN and LICENSE.MPFIT, respectively.

The source for the Triple Axis Spectrometer resolution calculations was translated in part from the ResLib 3.4c (2009) library released under the terms in LICENSE.RESLIB, originally developed by Andrey Zheludev at Brookhaven National Laboratory, Oak Ridge National Laboratory and ETH Zuerich. email: zhelud@ethz.ch.

Disclaimer

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.