LICENSE.md
README.md
pyproject.toml
src/viperleed/__init__.py
src/viperleed/__main__.py
src/viperleed/calc.mplstyle
src/viperleed/cli.py
src/viperleed/cli_base.py
src/viperleed.egg-info/PKG-INFO
src/viperleed.egg-info/SOURCES.txt
src/viperleed.egg-info/dependency_links.txt
src/viperleed.egg-info/entry_points.txt
src/viperleed.egg-info/requires.txt
src/viperleed.egg-info/top_level.txt
src/viperleed/calc/__init__.py
src/viperleed/calc/__main__.py
src/viperleed/calc/cli.py
src/viperleed/calc/constants.py
src/viperleed/calc/from_ase.py
src/viperleed/calc/psgen.py
src/viperleed/calc/run.py
src/viperleed/calc/symmetry.py
src/viperleed/calc/bookkeeper/__init__.py
src/viperleed/calc/bookkeeper/__main__.py
src/viperleed/calc/bookkeeper/bookkeeper.py
src/viperleed/calc/bookkeeper/cli.py
src/viperleed/calc/bookkeeper/constants.py
src/viperleed/calc/bookkeeper/domain_finder.py
src/viperleed/calc/bookkeeper/errors.py
src/viperleed/calc/bookkeeper/exit_code.py
src/viperleed/calc/bookkeeper/log.py
src/viperleed/calc/bookkeeper/mode.py
src/viperleed/calc/bookkeeper/root_explorer.py
src/viperleed/calc/bookkeeper/utils.py
src/viperleed/calc/bookkeeper/history/__init__.py
src/viperleed/calc/bookkeeper/history/constants.py
src/viperleed/calc/bookkeeper/history/errors.py
src/viperleed/calc/bookkeeper/history/explorer.py
src/viperleed/calc/bookkeeper/history/folder.py
src/viperleed/calc/bookkeeper/history/info.py
src/viperleed/calc/bookkeeper/history/meta.py
src/viperleed/calc/bookkeeper/history/workhistory.py
src/viperleed/calc/bookkeeper/history/entry/__init__.py
src/viperleed/calc/bookkeeper/history/entry/entry.py
src/viperleed/calc/bookkeeper/history/entry/enums.py
src/viperleed/calc/bookkeeper/history/entry/field.py
src/viperleed/calc/bookkeeper/history/entry/field_collection.py
src/viperleed/calc/bookkeeper/history/entry/list_of_int_field.py
src/viperleed/calc/bookkeeper/history/entry/notes_field.py
src/viperleed/calc/bookkeeper/history/entry/rfactor_field.py
src/viperleed/calc/bookkeeper/history/entry/string_field.py
src/viperleed/calc/bookkeeper/history/entry/time_field.py
src/viperleed/calc/classes/__init__.py
src/viperleed/calc/classes/atom.py
src/viperleed/calc/classes/atom_containers.py
src/viperleed/calc/classes/beam.py
src/viperleed/calc/classes/layer.py
src/viperleed/calc/classes/r_error.py
src/viperleed/calc/classes/searchpar.py
src/viperleed/calc/classes/sitetype.py
src/viperleed/calc/classes/state_recorder.py
src/viperleed/calc/classes/sym_entity.py
src/viperleed/calc/classes/rparams/__init__.py
src/viperleed/calc/classes/rparams/defaults.py
src/viperleed/calc/classes/rparams/domain_params.py
src/viperleed/calc/classes/rparams/limits.py
src/viperleed/calc/classes/rparams/rparams.py
src/viperleed/calc/classes/rparams/special/__init__.py
src/viperleed/calc/classes/rparams/special/base.py
src/viperleed/calc/classes/rparams/special/energy_range.py
src/viperleed/calc/classes/rparams/special/l_max.py
src/viperleed/calc/classes/rparams/special/layer_cuts.py
src/viperleed/calc/classes/rparams/special/max_tl_displacement.py
src/viperleed/calc/classes/rparams/special/search_cull.py
src/viperleed/calc/classes/rparams/special/symmetry_eps.py
src/viperleed/calc/classes/slab/__init__.py
src/viperleed/calc/classes/slab/base_slab.py
src/viperleed/calc/classes/slab/bulk_slab.py
src/viperleed/calc/classes/slab/errors.py
src/viperleed/calc/classes/slab/surface_slab.py
src/viperleed/calc/classes/slab/utils.py
src/viperleed/calc/files/__init__.py
src/viperleed/calc/files/beamgen.py
src/viperleed/calc/files/beams.py
src/viperleed/calc/files/delta_intensities.py
src/viperleed/calc/files/displacements.py
src/viperleed/calc/files/experiment_symmetry.py
src/viperleed/calc/files/input_reader.py
src/viperleed/calc/files/iodeltas.py
src/viperleed/calc/files/ioerrorcalc.py
src/viperleed/calc/files/iofdopt.py
src/viperleed/calc/files/iorefcalc.py
src/viperleed/calc/files/iorfactor.py
src/viperleed/calc/files/iosearch.py
src/viperleed/calc/files/iosuperpos.py
src/viperleed/calc/files/iotensors.py
src/viperleed/calc/files/ivplot.py
src/viperleed/calc/files/manifest.py
src/viperleed/calc/files/new_search.py
src/viperleed/calc/files/phaseshifts.py
src/viperleed/calc/files/poscar.py
src/viperleed/calc/files/searchpdf.py
src/viperleed/calc/files/tenserleed.py
src/viperleed/calc/files/vibrocc.py
src/viperleed/calc/files/parameters/__init__.py
src/viperleed/calc/files/parameters/checker.py
src/viperleed/calc/files/parameters/errors.py
src/viperleed/calc/files/parameters/interpret.py
src/viperleed/calc/files/parameters/known_parameters.py
src/viperleed/calc/files/parameters/read.py
src/viperleed/calc/files/parameters/reader.py
src/viperleed/calc/files/parameters/utils.py
src/viperleed/calc/files/parameters/write.py
src/viperleed/calc/lib/__init__.py
src/viperleed/calc/lib/_checksums.dat
src/viperleed/calc/lib/base.py
src/viperleed/calc/lib/checksums.py
src/viperleed/calc/lib/collections_utils.py
src/viperleed/calc/lib/context.py
src/viperleed/calc/lib/coordinates.py
src/viperleed/calc/lib/dataclass_utils.py
src/viperleed/calc/lib/fortran_utils.py
src/viperleed/calc/lib/fs_utils.py
src/viperleed/calc/lib/itertools_utils.py
src/viperleed/calc/lib/leedbase.py
src/viperleed/calc/lib/log_utils.py
src/viperleed/calc/lib/math_utils.py
src/viperleed/calc/lib/matplotlib_utils.py
src/viperleed/calc/lib/matrix.py
src/viperleed/calc/lib/parallelization.py
src/viperleed/calc/lib/periodic_table.py
src/viperleed/calc/lib/sequence_utils.py
src/viperleed/calc/lib/string_utils.py
src/viperleed/calc/lib/time_utils.py
src/viperleed/calc/lib/version.py
src/viperleed/calc/lib/woods_notation.py
src/viperleed/calc/sections/__init__.py
src/viperleed/calc/sections/calc_section.py
src/viperleed/calc/sections/cleanup.py
src/viperleed/calc/sections/deltas.py
src/viperleed/calc/sections/errorcalc.py
src/viperleed/calc/sections/fd_optimization.py
src/viperleed/calc/sections/initialization.py
src/viperleed/calc/sections/refcalc.py
src/viperleed/calc/sections/rfactor.py
src/viperleed/calc/sections/run_sections.py
src/viperleed/calc/sections/search.py
src/viperleed/calc/sections/superpos.py
src/viperleed/extensions/Makefile
src/viperleed/extensions/__init__.py
src/viperleed/extensions/error_codes.py
src/viperleed/extensions/interpolation/TensErLEED_intpol.f90
src/viperleed/extensions/interpolation/interpolation.f90
src/viperleed/extensions/interpolation/intpol_test.f90
src/viperleed/extensions/rfactor/rfactor.f90
src/viperleed/extensions/rfactor/rfactor_example.py
src/viperleed/extensions/smoothing/MS_smoothing.f90
src/viperleed/extensions/smoothing/smoothing_example.py
src/viperleed/gui/__init__.py
src/viperleed/gui/__main__.py
src/viperleed/gui/base.py
src/viperleed/gui/basewidgets.py
src/viperleed/gui/cli.py
src/viperleed/gui/constants.py
src/viperleed/gui/decorators.py
src/viperleed/gui/detect_graphics.py
src/viperleed/gui/helpers.py
src/viperleed/gui/mathparse.py
src/viperleed/gui/mpl_graphics.py
src/viperleed/gui/pluginsbase.py
src/viperleed/gui/selectplugin.py
src/viperleed/gui/widgetdecorators.py
src/viperleed/gui/widgetslib.py
src/viperleed/gui/classes/__init__.py
src/viperleed/gui/classes/beamindex.py
src/viperleed/gui/classes/lattice2d.py
src/viperleed/gui/classes/planegroup.py
src/viperleed/gui/fonts/DejaVuSans.ttf
src/viperleed/gui/fonts/FontLog - CMU.txt
src/viperleed/gui/fonts/LICENSE_CMU
src/viperleed/gui/fonts/LICENSE_DEJAVU
src/viperleed/gui/fonts/cmunrm.otf
src/viperleed/gui/icons/measure.png
src/viperleed/gui/icons/measure.svg
src/viperleed/gui/icons/pattern_simulator.png
src/viperleed/gui/icons/pattern_simulator.svg
src/viperleed/gui/icons/plus_button.svg
src/viperleed/gui/icons/plus_button_48x48.png
src/viperleed/gui/icons/viperleed_logo_circled.svg
src/viperleed/gui/icons/viperleed_logo_circled_48x48.png
src/viperleed/gui/icons/viperleed_logo_oneline.svg
src/viperleed/gui/icons/viperleed_logo_oneline_200x38.png
src/viperleed/gui/leedsim/__init__.py
src/viperleed/gui/leedsim/exportcsv.py
src/viperleed/gui/leedsim/mainwindow.py
src/viperleed/gui/leedsim/mainwindow_old.py
src/viperleed/gui/leedsim/utils.py
src/viperleed/gui/leedsim/classes/__init__.py
src/viperleed/gui/leedsim/classes/beams_old.py
src/viperleed/gui/leedsim/classes/equivalent_beams.py
src/viperleed/gui/leedsim/classes/leedparameters.py
src/viperleed/gui/leedsim/classes/leedparameters_old.py
src/viperleed/gui/leedsim/classes/leedparser.py
src/viperleed/gui/leedsim/classes/leedpattern.py
src/viperleed/gui/leedsim/classes/leedsubpattern.py
src/viperleed/gui/leedsim/classes/oldleedpatterns.py
src/viperleed/gui/leedsim/classes/realspace.py
src/viperleed/gui/leedsim/classes/structdomains.py
src/viperleed/gui/leedsim/classes/symdomains.py
src/viperleed/gui/leedsim/classes/woods_old.py
src/viperleed/gui/leedsim/classes/woods/__init__.py
src/viperleed/gui/leedsim/classes/woods/_woods.py
src/viperleed/gui/leedsim/classes/woods/errors.py
src/viperleed/gui/leedsim/classes/woods/utils.py
src/viperleed/gui/leedsim/dialogs/__init__.py
src/viperleed/gui/leedsim/dialogs/dialogbulk3dsym.py
src/viperleed/gui/leedsim/dialogs/errorbox.py
src/viperleed/gui/leedsim/dialogs/exportcsvdialog.py
src/viperleed/gui/leedsim/dialogs/newfiledialog.py
src/viperleed/gui/leedsim/dialogs/newfiledialog_old.py
src/viperleed/gui/leedsim/exported/Ag(110)-c(2x2)Te.csv
src/viperleed/gui/leedsim/exported/Ag(110)-p(1x1).csv
src/viperleed/gui/leedsim/exported/Ag(111)-(3xr3)rect - all domains - sub=p3m1, ovl=pm[0 1].csv
src/viperleed/gui/leedsim/exported/Ag(111)-(r3x3)rect.csv
src/viperleed/gui/leedsim/exported/Ag(111)-(r3xr3)R30.csv
src/viperleed/gui/leedsim/exported/Cu(111)-(1x1).csv
src/viperleed/gui/leedsim/exported/Cu(111)-(2r3x2r3)R30 -- b=p3m1, s=cm[1,0] [3 domains].csv
src/viperleed/gui/leedsim/exported/Cu(111)-(2r3x2r3)R30 -- b=p3m1, s=p1 [6 domains].csv
src/viperleed/gui/leedsim/exported/Cu(111)-(2r3x2r3)R30 -- b=p3m1, s=p3 [2 domains].csv
src/viperleed/gui/leedsim/exported/Cu(111)-(2r3x2r3)R30 -- b=p3m1, s=p31m [1 domain].csv
src/viperleed/gui/leedsim/exported/Cu(111)-(3xr3)rect.csv
src/viperleed/gui/leedsim/exported/Cu(111)-(r3x5)rect.csv
src/viperleed/gui/leedsim/exported/Cu(111)-[(6,0),(1,2)] - b=p3m1, s=p1 [6 domains].csv
src/viperleed/gui/leedsim/exported/Fe2O3(012)-(1x1).csv
src/viperleed/gui/leedsim/exported/Fe2O3(012)-(2x1).csv
src/viperleed/gui/leedsim/exported/Fe3O4(001)-c(2x2) - no bulk screws.csv
src/viperleed/gui/leedsim/exported/Fe3O4(001)-c(2x2) - with bulk screws.csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=cm[1,1] [4 domains].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=p1 [8 domains].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=p2 [4 domains].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=p4 [2 domains].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=p4g [1 domain].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=p4m [1 domain].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=pg [4 domains].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=pgg [2 domains].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=pm [4 domains].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=pmg [2 domains].csv
src/viperleed/gui/leedsim/exported/Ir(001)-(2x2)Te -- b=p4m, s=pmm [2 domains].csv
src/viperleed/gui/leedsim/exported/Ir(100)-(2x1)O.csv
src/viperleed/gui/leedsim/exported/Ir(111)-(2x2)FeTe - more beams.csv
src/viperleed/gui/leedsim/exported/Ir(111)-(2x2)FeTe.csv
src/viperleed/gui/leedsim/exported/Ir(111)-(r3xr3)R30-Te.csv
src/viperleed/gui/leedsim/exported/KTO(001)-(1x1).csv
src/viperleed/gui/leedsim/exported/LSMO(110)-(1x1).csv
src/viperleed/gui/leedsim/exported/Pt(111)-(10x10)Te.csv
src/viperleed/gui/leedsim/exported/Pt(111)-(1x1).csv
src/viperleed/gui/leedsim/exported/Pt(111)-(3x3)Te.csv
src/viperleed/gui/leedsim/exported/TaS2-(r13xr13)R13.9 - all domains.csv
src/viperleed/gui/leedsim/exported/TaS2-(r13xr13)R13.9 - dom1.csv
src/viperleed/gui/leedsim/exported/TaS2-(r13xr13)R13.9 - dom2.csv
src/viperleed/gui/leedsim/exported/[(1,0),(2,4)] on p6m with a_bulk=sqrt(3)Cu(111).csv
src/viperleed/gui/leedsim/exported/sqrt(3)xsqrt(3) p3m1 on p31m.csv
src/viperleed/gui/leedsim/widgets/__init__.py
src/viperleed/gui/leedsim/widgets/bulkinput.py
src/viperleed/gui/leedsim/widgets/domainsblock.py
src/viperleed/gui/leedsim/widgets/editablematrix.py
src/viperleed/gui/leedsim/widgets/energyblock.py
src/viperleed/gui/leedsim/widgets/hoverannot.py
src/viperleed/gui/leedsim/widgets/latticeinput.py
src/viperleed/gui/leedsim/widgets/leedcanvas.py
src/viperleed/gui/leedsim/widgets/matricespopup.py
src/viperleed/gui/leedsim/widgets/realcanvas.py
src/viperleed/gui/leedsim/widgets/rotationblock.py
src/viperleed/gui/leedsim/widgets/surfaceinput.py
src/viperleed/gui/leedsim/widgets/togglebutton.py
src/viperleed/utilities/__init__.py
src/viperleed/utilities/__main__.py
src/viperleed/utilities/cli.py
src/viperleed/utilities/rearrange_phaseshifts.py
src/viperleed/utilities/beams/__init__.py
src/viperleed/utilities/beams/__main__.py
src/viperleed/utilities/beams/cli.py
src/viperleed/utilities/beams/from_satleed.py
src/viperleed/utilities/beams/from_tenserleed.py
src/viperleed/utilities/poscar/__init__.py
src/viperleed/utilities/poscar/__main__.py
src/viperleed/utilities/poscar/attach_bulk.py
src/viperleed/utilities/poscar/base.py
src/viperleed/utilities/poscar/cli.py
src/viperleed/utilities/poscar/delete_above.py
src/viperleed/utilities/poscar/delete_below.py
src/viperleed/utilities/poscar/delete_between.py
src/viperleed/utilities/poscar/enforce_symmetry.py
src/viperleed/utilities/poscar/find_symmetry.py
src/viperleed/utilities/poscar/get_bulk_repeat.py
src/viperleed/utilities/poscar/merge.py
src/viperleed/utilities/poscar/modify_vacuum.py
src/viperleed/utilities/poscar/project_c_to_z.py
src/viperleed/utilities/poscar/reorder_elements.py
src/viperleed/utilities/poscar/rescale_cell.py
src/viperleed/utilities/poscar/sort_by_z.py
src/viperleed/utilities/poscar/strip_comments.py
src/viperleed/utilities/poscar/vasp_relax.py
tests/test_cli.py
tests/test_cli_base.py