├── .gitattributes ├── .github ├── FUNDING.yml └── workflows │ ├── python-app_windows.yml │ └── python-dist.yml ├── .gitignore ├── .python-version ├── .ruff.toml ├── .run ├── Make Documentation MAC.run.xml ├── compile_ui_files.run.xml └── make documentation Windows.run.xml ├── CODE_OF_CONDUCT.md ├── CONTRIBUTING.md ├── Finalcif_installer_win.spec ├── Finalcif_linux_onefile.spec ├── Finalcif_mac.spec ├── Hydrogen_solution_type.cif ├── LICENSE ├── README.md ├── docs ├── Makefile ├── __init__.py ├── changelog.txt ├── checkcif.rst ├── conf.py ├── deposition.rst ├── description.rst ├── homepage.rst ├── index.rst ├── install.rst ├── loops.rst ├── make.bat ├── options.rst ├── pics │ ├── absolute_configuration.png │ ├── deposit_v86.png │ ├── equipment_templates.png │ ├── finalcif_checkcif.png │ ├── finalcif_details.png │ ├── finalcif_details_video.png │ ├── finalcif_loops.png │ ├── finalcif_loops2.png │ ├── finalcif_main.png │ ├── finalcif_report.png │ ├── finalcif_responses.png │ ├── multi_cif.png │ ├── multitable.png │ ├── property_templates.png │ ├── report_options.png │ ├── response_cell.png │ ├── templates.png │ └── text_templates.png ├── report.rst ├── sources.rst └── templates.rst ├── finalcif.exe ├── finalcif ├── __init__.py ├── app_path.py ├── appwindow.py ├── cif │ ├── __init__.py │ ├── all_cif_dicts.py │ ├── atoms.py │ ├── checkcif │ │ ├── __init__.py │ │ └── checkcif.py │ ├── cif_dict_foo.py │ ├── cif_file_io.py │ ├── cif_order.py │ ├── cod │ │ ├── __init__.py │ │ ├── deposit.py │ │ ├── deposit_check.py │ │ ├── deposition_list.py │ │ ├── doi.py │ │ ├── upload.py │ │ └── website_parser.py │ ├── core_dict.py │ ├── hkl.py │ ├── modulation_dict.py │ ├── powder_dict.py │ ├── reference.py │ ├── restraints_dict.py │ ├── text.py │ └── twin_dict.py ├── ciforder │ ├── __init__.py │ ├── order.py │ ├── order_ui.py │ └── order_ui.ui ├── datafiles │ ├── __init__.py │ ├── bruker_data.py │ ├── bruker_frame.py │ ├── ccdc_mail.py │ ├── data.py │ ├── p4p_reader.py │ ├── sadabs.py │ ├── saint.py │ ├── shelx_lst.py │ └── utils.py ├── displaymol │ ├── __init__.py │ ├── molecule2D.py │ ├── sdm.py │ └── vtk_molecule.py ├── equip_property │ ├── __init__.py │ ├── author_loop_templates.py │ ├── equipment.py │ ├── properties.py │ └── tools.py ├── finalcif_start.py ├── gui │ ├── __init__.py │ ├── block_combobox.py │ ├── combobox.py │ ├── custom_classes.py │ ├── dialogs.py │ ├── edit_button.py │ ├── equipmenttable.py │ ├── file_editor.py │ ├── finalcif_gui_ui.py │ ├── finalcif_gui_ui.ui │ ├── import_selector.py │ ├── import_selector_ui.py │ ├── import_selector_ui.ui │ ├── loop_creator.py │ ├── loop_creator_ui.py │ ├── loop_creator_ui.ui │ ├── loops.py │ ├── mainstackwidget.py │ ├── mixins.py │ ├── new_key_dialog.py │ ├── new_key_dialog_ui.py │ ├── new_key_dialog_ui.ui │ ├── plaintextedit.py │ ├── playground.py │ ├── propertytable.py │ ├── spell_check_edit.py │ ├── syntax_highlighter.py │ ├── text_templates_ui.py │ ├── text_templates_ui.ui │ ├── text_value_editor.py │ ├── validators.py │ ├── vrf_classes.py │ └── vzs_viewer.py ├── icon │ ├── __init__.py │ ├── finalcif.png │ ├── finalcif2.ico │ ├── finalcif2.png │ ├── multitable.ico │ ├── multitable.png │ └── multitable.xcf ├── report │ ├── __init__.py │ ├── archive_report.py │ ├── gui │ │ ├── __init__.py │ │ ├── mainwindow.py │ │ └── mainwindow.ui │ ├── mtools.py │ ├── references.py │ ├── report_text.py │ ├── symm.py │ ├── tables.py │ └── templated_report.py ├── template │ ├── __init__.py │ ├── bootstrap │ │ └── bootstrap.min.css │ ├── machines │ │ └── D8_VENTURE.cif │ ├── mathml2omml.xsl │ ├── report.tmpl │ ├── report_default.docx │ ├── template1.docx │ ├── template_for_multitable.docx │ ├── template_text.docx │ ├── template_without_text.docx │ ├── templates.py │ └── xsl │ │ ├── convert.py │ │ └── xmltohtml.xsl └── tools │ ├── __init__.py │ ├── chemparse.py │ ├── download.py │ ├── dsrmath.py │ ├── misc.py │ ├── options.py │ ├── platon.py │ ├── pupdate.py │ ├── settings.py │ ├── shred.py │ ├── space_groups.py │ ├── spgr_format.py │ ├── statusbar.py │ └── sumformula.py ├── install_requirements ├── install_requirements.bat ├── platon ├── README.txt ├── compile_platon.bat ├── platon_special.exe └── platon_special.f ├── pylock.toml ├── pyproject.toml ├── requirements.txt ├── requirements_devel.txt ├── requirements_doku.txt ├── run_finalcif ├── run_finalcif.bat ├── screenshots ├── finalcif_checkcif.png ├── finalcif_details.png ├── finalcif_loops.png ├── finalcif_loops2.png ├── finalcif_main.png ├── finalcif_report.png └── finalcif_responses.png ├── scripts ├── __init__.py ├── _create_dist.bat ├── build_for_pypi.bat ├── compile_ui_files.py ├── designer.py ├── finalcif-install_win64.iss ├── finalcif-start.sh ├── make_win_release.bat ├── make_win_release.py ├── pyqt5_minimal.7z ├── qt5to6.py ├── run_scalene.bat ├── starter │ ├── FinalCif.rc │ ├── FinalCif.vcxproj │ ├── FinalCif.vcxproj.filters │ ├── finalcif.cpp │ ├── finalcif.h │ ├── finalcif.sln │ └── resource.h └── upload_to_pypi.bat ├── test-data ├── 1000006.cif ├── 1000007-multi.cif ├── 1000007.cif ├── 1548072_many_atoms.cif ├── 1923_Aminoff, G._Ni As_P 63.m m c_Nickel arsenide.cif ├── 4060308.cif ├── 4060314.cif ├── 406äöü0310.cif ├── BB_GS3.vzs ├── Crystallographer_Details.cif ├── DK_ML7-66-damaged.cif ├── DK_ML7-66-final.cif ├── DK_Zucker2.abs ├── DK_Zucker2_01._ls ├── DK_Zucker2_0m._ls ├── DK_Zucker2_0m.cif ├── DK_Zucker2_0m.p4p ├── Esser_JW314_0m.p4p ├── Esser_JW314_0m_xt.lxt ├── Esser_JW316_01._ls ├── IK_WU19.abs ├── MCK41.cfx ├── P21c-final.cif ├── SH2185_Cu.cif ├── TB_fs20_v1_0m._ls ├── alert_example.cif ├── apex_frame.sfrm ├── author.cif ├── bg_snap_01_0001.sfrm ├── checkcif-DK_Zucker2_0m-finalcif.html ├── crap.cif ├── cu_Ylid_Shutterless_01_0001.sfrm ├── diamond │ └── 9008564.cif ├── foobar.cif ├── hydrogen │ ├── all_free_free_anisotropic.cif │ ├── all_free_free_isotropic.cif │ ├── all_free_isotropic_constr.cif │ ├── all_riding_anisotropic.cif │ ├── all_riding_isotropic.cif │ ├── some_riding_isotropic.cif │ └── some_riding_some_isotropic.cif ├── mo_DK_Zucker2_01_0001.sfrm ├── mo_IKmjs_JD07_0m._ls ├── nospera2.cif ├── ntd106c-P-1-final.cif ├── p21c.cif ├── p31c.cif ├── rigaku_video │ ├── 008.jpg │ ├── 009.jpg │ ├── 010.jpg │ ├── 011.jpg │ ├── 012.jpg │ ├── 013.jpg │ ├── 014.jpg │ ├── 015.jpg │ ├── 016.jpg │ ├── 017.jpg │ ├── 018.jpg │ ├── 019.jpg │ ├── 020.jpg │ ├── 021.jpg │ ├── 022.jpg │ ├── 023.jpg │ ├── 024.jpg │ ├── 025.jpg │ ├── 026.jpg │ ├── 027.jpg │ ├── 028.jpg │ ├── 029.jpg │ ├── 030.jpg │ ├── 031.jpg │ ├── 032.jpg │ ├── 033.jpg │ ├── 034.jpg │ ├── 035.jpg │ ├── 036.jpg │ ├── 037.jpg │ ├── 038.jpg │ ├── 039.jpg │ ├── 040.jpg │ ├── 041.jpg │ ├── 042.jpg │ ├── 043.jpg │ ├── 044.jpg │ ├── 045.jpg │ ├── sample00.jpg │ ├── sample01.jpg │ ├── sample02.jpg │ ├── sample03.jpg │ ├── sample04.jpg │ ├── sample05.jpg │ ├── sample06.jpg │ └── sample07.jpg ├── sad-final.cif ├── sad-final.rtf ├── sad.abs ├── smallcif.cif ├── templates │ ├── refine_special_details.cif │ └── test_template_for_multitable_dist.docx ├── test766_0m._ls ├── test_shelxt.lxt ├── twin-4-5.abs ├── twin4.cif └── venture.cif ├── tests ├── __init__.py ├── checkcif_results │ ├── check_html_ab.html │ ├── check_pdf.pdf │ ├── check_pdf_ab.html │ └── check_picture.gif ├── examples │ ├── 1979688.cif │ ├── 1979688_small.cif │ ├── multi.cif │ ├── report_1979688-finalcif.pdf │ ├── twin1 │ │ └── DK_ML7-66-final.cif │ └── work │ │ ├── CCDC Depository Request.eml │ │ ├── checkcif-cu_BruecknerJK_153F40_0m-pdf-test2.html │ │ ├── checkcif-cu_BruecknerJK_153F40_0m-test.html │ │ ├── checkcif-cu_BruecknerJK_153F40_0m-test.pdf │ │ ├── checkcif-cu_BruecknerJK_153F40_0m-test2.html │ │ ├── checkcif-cu_BruecknerJK_153F40_0m-test_structfact.html │ │ ├── cu_BruecknerJK_153F40.abs │ │ ├── cu_BruecknerJK_153F40_01._ls │ │ ├── cu_BruecknerJK_153F40_0m._ls │ │ ├── cu_BruecknerJK_153F40_0m.cif │ │ ├── cu_BruecknerJK_153F40_0m.p4p │ │ ├── cu_BruecknerJK_153F40_ib_01_0001.sfrm │ │ ├── p21c.cif │ │ ├── test_hkl_file.txt │ │ └── test_res_file.txt ├── helpers.py ├── other_templates │ ├── AATest_Author.cif │ ├── __init__.py │ └── test_space_groups.py ├── statics │ ├── 1163_67_1_rint_matt.abs │ ├── cod_struct_list.html │ ├── import_cif.cif │ ├── temp_device_both.cif │ ├── temp_device_iucr.cif │ ├── temp_device_olx.cif │ └── temp_no_device.cif ├── test_SADABS.py ├── test_atoms.py ├── test_author_templates.py ├── test_bruker_frame.py ├── test_ccdc.py ├── test_changes_cif.py ├── test_checkcif.py ├── test_checkcif_html.py ├── test_checkcif_platon.py ├── test_cif_io.py ├── test_deposit.py ├── test_doi.py ├── test_gemmi.py ├── test_hkl.py ├── test_import_cif.py ├── test_loop_creator.py ├── test_loops.py ├── test_main_table.py ├── test_misc.py ├── test_nosperat2_cif.py ├── test_options.py ├── test_p4pfile_reader.py ├── test_parser.py ├── test_references.py ├── test_saint.py ├── test_settings.py ├── test_shred.py ├── test_statusbar.py ├── test_sumform.py ├── test_tables.py ├── 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