cryspy 0.1.13

PNPD data analysis

CrysPy is a crystallographic library for neutron data analysis. Based on the library CrysPy a script RhoChi allows to refine polarized neutron diffraction experiments performed with single crystals as well as with powder magnetic compounds. A console version is given together with a simple GUI viewer.

Folder	Description
cryspy	cryspy library
rhochi	RhoChi script
example	examples
docs	documentation

Main Features

• Analysis of the polarized neutron scattering on crystals by the library CryPy;
• Diffraction data refinement for single crystals or powder by RhoChi;

Installation and Requirements of CrysPy

CrysPy is developed and tested using Python 3.7 and depends on:

• numpy
• scipy
• matplotlib
• pyqt5.

It can be installed by

>>> python -m pip install cryspy  # as root (in Windows OS)

Or if you have downloaded a source tarball you can install CrysPy by doing the following:

>>> python setup.py develop # as root

Run RhoChi

The CrysPy library should be installed.

Use the command-line to run the refinement in the folder which contents the data:

>>> python -m cryspy.run_rhochi

Or use a simple viewer (GUI):

>>> python -m cryspy.gui_rhochi

Collaboration

Any third-party scripts based on the library CrysPy can be added.

If you have any suggestions, bug reports or annoyances please report them to our issue tracker at CrysPy.

Copyright and License

MIT License

Copyright (c) 2018-2019 Iurii Kibalin https://github.com/ikibalin/cryspy

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.

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.