32 feature request custom atom form factors #34
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functions_crystallography.py - added keywords for properties files
classes_atoms.py
- new classes defined, may not be used
- code is incomplete
functions_crystallography.py
- added new functions:
- read_waaskirf_scattering_factor_coefs
- scattering_factor_coefficients_neutron_ndb
- scattering_factor_coefficients_neutron_sears
- scattering_factor_coefficients_xray_itc
- scattering_factor_coefficients_xray_waaskirf
- scattering_factor_coefficients_electron_peng
- scattering_factor_coefficients
- analytical_scattering_factor
- add_custom_form_factor_coefs
- scattering_factor_coefficients_custom
- xray_dispersion_table_custom
- custom_scattering_factor
- added custom form factor efficients and dispersion table
- Added McPhase magnetic form factors
- added load_magnetic_ff_coefs() and changed magnetic_form_factor() to use McPhase magnetic form factors
- added hunds_rule(), glande() and atom_valence_state()
- corrected xray_dispersion_corrections() to allow energy_kev=None
functions_scattering.py
- added custom scattering type
classes_scattering.py
- added custom scattering type in docs
classes_plotting.py
- fixed label issue
functions_general.py
- added liststr()
examples
- added example_custom_scattering_factors.py
tests
- added test_data_tables.py
- all tests pass
classes_atoms.py - removed functions_crystallography.py - added more documentation - added more searches to find_spacegroup - moved some functions around functions_lattice.py - removed assignment expression
functions_scattering.py - added scattering_type function classes_scattering.py - added energy_mev to setup_scatter for neutron energy - setup_scatter option wavelength_a changed to check scatteing_type, now updates energy correctly for neutron and electron wavelengths. - new version of magnetic_form_factor function that includes elements with oxidations states TODO: - add test cases for magnetic form factors
functions_scattering.py - changed method of structure factor calculation in 'magnetic neutron' and 'magnetic xray' to give unpolarised structure factor functions_crystallography.py - Changed input of magnetic_form_factor to *elements. - add new magnetic form factor functions: - magnetic_ff_symbol - magnetic_ff_coefs - print_magnetic_ff_coefs - last_df_orbital - magnetic_ff_g_factor - magnetic_ff_j2j0_ratio classes_crystal.py - Add method scattering_factor_coefficients to Atoms. classes_properties.py - Add scattering factors method to Properties classes_scattering.py - add atom scattering factor methods - add use_waaskirf and use_sears to setup_scatter test_data_tables.py - added test cases for magnetic form factors test_structure_factors.py - added test cases for magnetic scattering All tests pass.
Additional updates for plotting and display of custom scattering factors. classes_crystal.py - Change Atoms.type to always be array type with <U8 classes_scattering.py - update scattering_factors classes_plotting.py - added plot_scattering_factors All tests pass.
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Significant feature update! Adding custom form factors, new magnetic form factors and other fixes.
functions_crystallography.py
functions_scattering.py
classes_crystal.py
classes_properties.py
classes_scattering.py
classes_plotting.py
functions_general.py
examples
tests