Polarised neutrons #29
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Simplified input options for polarised neutron scattering for issue #27. functions_scattering.py - added options 'neutron polarised' and 'xray polarised' to scattering types - Corrected error in sf_magnetic_neutron_polarised classes_scattering.py - improved docs and setup_scatter tkgui/scattering.py - added polarisation options Added example_polarised_neutrons.py, MnO.mcif to example structures and additional tests
functions_scattering.py - Added function scattering_factors - changed 'neutron magnetic' to point to 'neutron polarised', same for 'x-ray magnetic'
classes_scattering.py - added option for _integer_hkl, used in all scattering code. classes_crystal.py - Symmetry now loads space group operations from tables if not in CIF functions_general.py - change to norm, use np.squeeze on output Tests - added tests for CIF output - all tests pass
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Version 3.3.3
Simplified input options for polarised neutron scattering for issue #27.
Previously unpolarised magnetic calculations used an average of the structure factor calculated for incident polarisations in the x,y,z crystal frame. This is not correct but I'm not sure what the correct averaging is, therefore unpolarised magnetic calculations now point to the polarised option, using the default polarisation vector.
Additionally, some other corrections and improvements based on feedback.
functions_scattering.py
classes_scattering.py
tkgui/scattering.py
classes_crystal.py
functions_general.py
Tests
Examples
Added example_polarised_neutrons.py, MnO.mcif to example structures and additional tests