├── .github └── workflows │ ├── pypi-publish.yml │ └── tests.yml ├── .gitignore ├── DD_icon.ico ├── DD_icon.png ├── Dans_Diffraction.ipynb ├── Dans_Diffraction ├── README.md ├── Structures │ ├── Aluminium.cif │ ├── BCC.cif │ ├── Beryllium.cif │ ├── Ca2RuO4.cif │ ├── Ca3CoMnO6.mcif │ ├── Cobalt.cif │ ├── Copper.cif │ ├── Cubic.cif │ ├── Diamond.cif │ ├── FCC.cif │ ├── Gold.cif │ ├── Graphite.cif │ ├── HCP.cif │ ├── Iron.cif │ ├── KCl.cif │ ├── LaMnO3.mcif │ ├── LiCoO2.cif │ ├── MnO.mcif │ ├── Na0.8CoO2_P63mmc.cif │ ├── NaCoO2_stripe_supercell.cif │ ├── Niobium.cif │ ├── README.md │ ├── Ruby.cif │ ├── Ruthenium.cif │ ├── Rutile.cif │ ├── Sapphire.cif │ ├── Silicon.cif │ ├── Silver.cif │ ├── Sr3LiRuO6.cif │ ├── Sr3LiRuO6_C2'c'.mcif │ ├── Vanadium.cif │ ├── ZnO.cif │ └── triclinic.cif ├── __init__.py ├── __main__.py ├── classes_crystal.py ├── classes_fdmnes.py ├── classes_multicrystal.py ├── classes_orbitals.py ├── classes_orientation.py ├── classes_plotting.py ├── classes_properties.py ├── classes_scattering.py ├── classes_structures.py ├── data │ ├── Dans Element Properties.txt │ ├── Element_OxidationStates.txt │ ├── McPhase_Mag_FormFactors.txt │ ├── PointGroups.json │ ├── README.md │ ├── SpaceGroups.json │ ├── SpaceGroupsMagnetic.json │ ├── XRayEdges.dat │ ├── XRayMassAtten_muenp.dat │ ├── XRayMassAtten_mup.dat │ ├── atomic_scattering_factors.npy │ ├── f0_WaasKirf.dat │ ├── neutron_isotope_scattering_lengths.dat │ ├── neutron_isotope_scattering_lengths_sears.dat │ └── peng.dat ├── functions_crystallography.py ├── functions_general.py ├── functions_lattice.py ├── functions_plotting.py ├── functions_scattering.py ├── multiple_scattering.py ├── tensor_scattering.py └── tkgui │ ├── README.md │ ├── __init__.py │ ├── basic_widgets.py │ ├── converter.py │ ├── crystal.py │ ├── diffractometer.py │ ├── fdmnes.py │ ├── multi_crystal.py │ ├── multiple_scattering.py │ ├── periodic_table.py │ ├── properties.py │ ├── scattering.py │ ├── spacegroups.py │ └── tensor_scattering.py ├── Examples ├── README.md ├── example_3d_intensity.py ├── example_build_crystal.py ├── example_calculate_intensities.py ├── example_cell_basis.py ├── example_cell_sliders.py ├── example_complex_neutron_scattering.py ├── example_crysalispro_cuts.py ├── example_crystal_orientation.py ├── example_custom_scattering_factors.py ├── example_cxro.py ├── example_dac_reflections.py ├── example_detector_image.py ├── example_diffraction_detector.py ├── example_diffractometer.py ├── example_diffractometer_find_allrefs.py ├── example_diffractometer_find_ref.py ├── example_electron_diffraction.py ├── example_exchange_path.py ├── example_fdmnes.py ├── example_fdmnes_Fe2O3.py ├── example_fdmnes_analysis.py ├── example_fdmnes_multifile.py ├── example_generate_powder.py ├── example_generate_powder_custom_profile.py ├── example_gui.py ├── example_intensity_comparison.py ├── example_large_structure_calculation.py ├── example_latex_table.py ├── example_magnetic_cif.py ├── example_magnetic_neutron_scattering.py ├── example_magnetic_structure.py ├── example_magnetic_symmetry.py ├── example_multicrystal.py ├── example_multiple_scattering.py ├── example_orbitals.py ├── example_orient_reflection.py ├── example_plot_powder.py ├── example_plot_reciprocalspace.py ├── example_polarised_neutrons.py ├── example_read_cif.py ├── example_reflections.py ├── example_reflections_to_powder.py ├── example_resonant_scattering.py ├── example_spacegroups.py ├── example_supercell.py ├── example_supercell_plotlayers.py ├── example_supercell_powder.py ├── example_tensor_scattering.py ├── example_write_cif.py ├── example_write_mcif.py └── example_xray_dispersion.py ├── LICENSE ├── README.md ├── Screenshots ├── 3Dstructrue_Ca3CoMnO6.png ├── GUI_00.png ├── GUI_00FDMNES.png ├── GUI_01.png ├── GUI_02.png ├── GUI_03.png ├── GUI_04.png ├── GUI_05.png ├── GUI_05b.png ├── GUI_06.png ├── GUI_07.png ├── GUI_08.png ├── GUI_09.png ├── GUI_10.png ├── GUI_11.png ├── GUI_all.png ├── diffractometer.png ├── ms_azimuth_silicon.png ├── ms_energy_silicon.png ├── powder_diamond.png ├── scatter_gui_all.png ├── scattering_gui_new.png ├── supercell_diffraction.png ├── ts_azimuth_ZnO.png └── xray_scattering_factor.png ├── Test ├── unit_test_results │ ├── result_2020_05_02_V1.8.txt │ ├── result_2020_05_26_V1.8.txt │ ├── result_2021_01_04_V1.9.txt │ ├── result_2021_09_27_V2.1.txt │ ├── result_2022_03_14_V2.2.txt │ ├── result_2022_07_23_V2.2.txt │ ├── result_2023_01_06_V2.2.txt │ ├── result_2023_05_08_V2.3.txt │ ├── result_2023_07_02_V3.0.txt │ ├── result_2023_09_26_V3.1.txt │ ├── result_2024_05_19_V3.2.txt │ └── result_2024_11_20_V3.3.txt └── unit_tests.py ├── docs ├── Dans_Diffraction.classes_crystal.html ├── Dans_Diffraction.classes_fdmnes.html ├── Dans_Diffraction.classes_orientation.html ├── Dans_Diffraction.classes_plotting.html ├── Dans_Diffraction.classes_properties.html ├── Dans_Diffraction.classes_scattering.html ├── Dans_Diffraction.classes_structures.html ├── Dans_Diffraction.functions_crystallography.html ├── Dans_Diffraction.functions_general.html ├── Dans_Diffraction.functions_lattice.html ├── Dans_Diffraction.functions_plotting.html ├── Dans_Diffraction.functions_scattering.html ├── Dans_Diffraction.html ├── Dans_Diffraction.multiple_scattering.html ├── Dans_Diffraction.tensor_scattering.html ├── Dans_Diffraction.tkgui.basic_widgets.html ├── Dans_Diffraction.tkgui.converter.html ├── Dans_Diffraction.tkgui.crystal.html ├── Dans_Diffraction.tkgui.diffractometer.html ├── Dans_Diffraction.tkgui.fdmnes.html ├── Dans_Diffraction.tkgui.html ├── Dans_Diffraction.tkgui.multi_crystal.html ├── Dans_Diffraction.tkgui.multiple_scattering.html ├── Dans_Diffraction.tkgui.properties.html ├── Dans_Diffraction.tkgui.scattering.html ├── Dans_Diffraction.tkgui.spacegroups.html ├── Dans_Diffraction.tkgui.tensor_scattering.html ├── _config.yml └── index.html ├── main_gui.py ├── pyproject.toml ├── requirements.txt ├── run.cmd ├── setup.py └── tests ├── 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