Copyrights and Licenses Information

path	start	end	what	value
votca/votca.spec	7	7	license	apache-2.0
votca/votca-2023/LICENSE	2	177	license	apache-2.0
votca/votca-2023/README.rst	53	71	license	apache-2.0
votca/votca-2023/CMakeModules/FindCLANG_FORMAT.cmake	9	19	license	apache-2.0
votca/votca-2023/CMakeModules/FindCMA.cmake	9	19	license	apache-2.0
votca/votca-2023/CMakeModules/FindESPRESSO.cmake	9	19	license	apache-2.0
votca/votca-2023/CMakeModules/FindESPRESSOPP.cmake	9	19	license	apache-2.0
votca/votca-2023/CMakeModules/FindFFTW3.cmake	10	20	license	apache-2.0
votca/votca-2023/CMakeModules/FindJUPYTER_NBCONVERT.cmake	9	19	license	apache-2.0
votca/votca-2023/CMakeModules/Findlibint2.cmake	10	20	license	apache-2.0
votca/votca-2023/CMakeModules/FindLibxc.cmake	10	20	license	apache-2.0
votca/votca-2023/CMakeModules/FindLMP.cmake	10	20	license	apache-2.0
votca/votca-2023/CMakeModules/FindMDRUN_MPI.cmake	10	20	license	apache-2.0
votca/votca-2023/CMakeModules/FindSPHINX.cmake	9	19	license	apache-2.0
votca/votca-2023/csg/LICENSE	2	177	license	apache-2.0
votca/votca-2023/csg/README.rst	45	62	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/basebead.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/bead.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/beadlist.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/beadmotif.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/beadmotifalgorithms.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/beadmotifconnector.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/beadpair.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/beadstructure.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/beadstructurealgorithms.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/beadtriple.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/boundarycondition.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/cgengine.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/cgmoleculedef.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/cgobserver.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/csgapplication.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/exclusionlist.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/fileformatfactory.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/imcio.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/interaction.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/map.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/molecule.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/moleculeitem.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/nblist.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/nblist_3body.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/nblistgrid.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/nblistgrid_3body.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/nematicorder.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/openbox.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/orthorhombicbox.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/pairlist.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/pdbwriter.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/residue.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/topology.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/topologymap.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/topologyreader.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/trajectoryreader.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/trajectorywriter.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/triclinicbox.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/triplelist.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/units.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/version.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/xyzreader.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/xyzwriter.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/potentialfunctions/potentialfunction.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/potentialfunctions/potentialfunctioncbspl.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/potentialfunctions/potentialfunctionlj126.h	4	14	license	apache-2.0
votca/votca-2023/csg/include/votca/csg/potentialfunctions/potentialfunctionljg.h	4	14	license	apache-2.0
votca/votca-2023/csg/scripts/csg-completion.bash.in	4	14	license	apache-2.0
votca/votca-2023/csg/scripts/csg_call	5	15	license	apache-2.0
votca/votca-2023/csg/scripts/csg_inverse	5	15	license	apache-2.0
votca/votca-2023/csg/share/man/votca-csg.man.in	66	76	license	apache-2.0
votca/votca-2023/csg/share/man/votca-csg.t2t.in	62	72	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/add_POT.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/add_pot_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/calc_density_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/calc_kbint.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/calc_pressure_gromacs.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/calc_pressure_lammps.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/calc_rdf_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/calc_target_rdf_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/check_csg_xml.py	6	16	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/clean_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/cma_processor.py	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/convergence_check_default.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/csg_table	4	14	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/CsgFunctions.pm	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/CsgSimplex.pm	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/dist_adjust.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/dist_boltzmann_invert.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/dummy.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/functions_common.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/functions_common.sh	125	125	license	bsd-new
votca/votca-2023/csg/share/scripts/inverse/functions_dlpoly.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/functions_genericsim.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/functions_gromacs.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/iie.py	6	16	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/imc_stat_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/initialize_step_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/initialize_step_genericsim.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/initialize_step_optimizer.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/initialize_step_re.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/inverse.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/kbibi_ramp_correction.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/lj_126.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/merge_tables.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/optimizer_parameters_to_potential.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/optimizer_prepare_state.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/optimizer_state_to_mapping.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/optimizer_state_to_potentials.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/optimizer_target_density.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/optimizer_target_pressure.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/optimizer_target_rdf.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/post_add.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/post_add_single.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/post_update_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/post_update_generic_single.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/post_update_re_single.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_acc_convergence.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_average.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_compress.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_convergence.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_copyback.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_dummy.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_overwrite.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_plot.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_shift.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postadd_smooth_at_cut_off.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postupd_addlj.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postupd_cibi_correction.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postupd_extrapolate.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postupd_ibi.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postupd_kbibi_correction.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postupd_pressure.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postupd_scale.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postupd_smooth.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/postupd_splinesmooth.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/potential_extrapolate.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/potential_shift.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/potential_to_dlpoly.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/potential_to_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/potential_to_gromacs.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/potential_to_lammps.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/potentials_to_dlpoly.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/potentials_to_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/pre_update_re.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/prepare_generic.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/prepare_generic_single.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/prepare_iie.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/prepare_imc.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/prepare_optimizer.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/prepare_optimizer_single.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/prepare_re.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/pressure_cor_simple.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/pressure_cor_wjk.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/resample_target.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/run_genericsim.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/run_gromacs.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/simplex_downhill_processor.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/skeleton.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/skeleton.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/start_framework.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_average.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_change_flag.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_combine.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_dummy.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_extrapolate.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_functional.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_get_value.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_integrate.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_linearop.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_scale.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_smooth.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_smooth_at_cut_off.py	6	16	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_switch_border.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_to_tab.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/table_to_xvg.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/tables_jackknife.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/tag_file.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/update_ibi.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/update_ibi_pot.pl	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/update_ibi_single.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/update_iie.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/update_imc.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/update_imc_single.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/update_optimizer.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/update_optimizer_single.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/inverse/update_re.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/scripts/still_dirty/calc_rdf_gromacs.sh	5	15	license	apache-2.0
votca/votca-2023/csg/share/template/template_serial.cc	4	14	license	apache-2.0
votca/votca-2023/csg/share/template/template_threaded.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csg_boltzmann/analysistool.h	4	14	license	apache-2.0
votca/votca-2023/csg/src/csg_boltzmann/bondedstatistics.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csg_boltzmann/bondedstatistics.h	4	14	license	apache-2.0
votca/votca-2023/csg/src/csg_boltzmann/main.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csg_boltzmann/stdanalysis.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csg_boltzmann/stdanalysis.h	4	14	license	apache-2.0
votca/votca-2023/csg/src/csg_boltzmann/tabulatedpotential.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csg_boltzmann/tabulatedpotential.h	4	14	license	apache-2.0
votca/votca-2023/csg/src/csgapps/fluctuations/fluctuations.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csgapps/orientcorr/orientcorr.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csgapps/part_dist/part_dist.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csgapps/partial_rdf/partial_rdf.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csgapps/partial_rdf/rdf_calculator.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/csgapps/partial_rdf/rdf_calculator.h	4	14	license	apache-2.0
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votca/votca-2023/csg/src/csgapps/traj_force/traj_force.h	4	14	license	apache-2.0
votca/votca-2023/csg/src/libcsg/beadlist.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/libcsg/beadmotif.cc	4	14	license	apache-2.0
votca/votca-2023/csg/src/libcsg/beadmotifalgorithms.cc	4	14	license	apache-2.0
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votca/votca-2023/csg/src/libcsg/cgmoleculedef.cc	4	14	license	apache-2.0
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votca/votca-2023/csg/src/libcsg/nblistgrid_3body.cc	4	14	license	apache-2.0
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votca/votca-2023/tools/src/libtools/edgecontainer.cc	5	16	license	apache-2.0
votca/votca-2023/tools/src/libtools/eigenio_matrixmarket.cc	5	16	license	apache-2.0
votca/votca-2023/tools/src/libtools/elements.cc	5	16	license	apache-2.0
votca/votca-2023/tools/src/libtools/filesystem.cc	5	16	license	apache-2.0
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votca/votca-2023/tools/src/libtools/graph_bf_visitor.cc	5	16	license	apache-2.0
votca/votca-2023/tools/src/libtools/graph_df_visitor.cc	5	16	license	apache-2.0
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votca/votca-2023/tools/src/libtools/graphvisitor.cc	5	16	license	apache-2.0
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votca/votca-2023/tools/src/libtools/reducededge.cc	5	16	license	apache-2.0
votca/votca-2023/tools/src/libtools/reducedgraph.cc	5	16	license	apache-2.0
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votca/votca-2023/tools/src/tests/test_edgecontainer.cc	4	14	license	apache-2.0
votca/votca-2023/tools/src/tests/test_eigenio_matrixmarket.cc	4	14	license	apache-2.0
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votca/votca-2023/tools/src/tests/test_filesystem.cc	4	14	license	apache-2.0
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votca/votca-2023/tools/src/tests/test_graph_base.cc	4	14	license	apache-2.0
votca/votca-2023/tools/src/tests/test_graph_bf_visitor.cc	5	16	license	apache-2.0
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votca/votca-2023/tools/src/tests/test_graphdistvisitor.cc	5	16	license	apache-2.0
votca/votca-2023/tools/src/tests/test_graphnode.cc	4	14	license	apache-2.0
votca/votca-2023/tools/src/tests/test_graphvisitor.cc	5	16	license	apache-2.0
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votca/votca-2023/tools/src/tests/test_NDimVector.cc	4	14	license	apache-2.0
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votca/votca-2023/tools/src/tests/test_optionshandler.cc	4	14	license	apache-2.0
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votca/votca-2023/tools/src/tools/votca_property.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/LICENSE	2	177	license	apache-2.0
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votca/votca-2023/xtp/include/votca/xtp/amplitude_integration.h	5	16	license	apache-2.0
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votca/votca-2023/xtp/include/votca/xtp/statesaver.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/statetracker.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/staticregion.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/staticsite.h	6	17	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/symmetric_matrix.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/threecenter.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/toolfactory.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/topology.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/transition_densities.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/trustregion.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/vc2index.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/version.h	4	14	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/votca_xtp_config.h.in	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/vxc_functionals.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/vxc_grid.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/vxc_potential.h	5	16	license	apache-2.0
votca/votca-2023/xtp/include/votca/xtp/xtpapplication.h	5	16	license	apache-2.0
votca/votca-2023/xtp/scripts/xtp_autogen_mapping	5	15	license	apache-2.0
votca/votca-2023/xtp/scripts/xtp_basisset	5	15	license	apache-2.0
votca/votca-2023/xtp/scripts/xtp_modify_jobfile	5	15	license	apache-2.0
votca/votca-2023/xtp/scripts/xtp_qmmm2qm	5	15	license	apache-2.0
votca/votca-2023/xtp/scripts/xtp_update_mapfile	5	15	license	apache-2.0
votca/votca-2023/xtp/share/benchmark/xtp_benchmark	5	15	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/activedensitymatrix.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/anderson_mixing.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/aobasis.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/aoshell.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/atom.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/basisset.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/bfgs_trm.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/bsecoupling.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/checkpoint.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/classicalsegment.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/couplingbase.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/cubefile_writer.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/cudamatrix.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/cudapipeline.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/davidsonsolver.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/dftcoupling.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/ecpaobasis.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/ecpbasisset.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/eeinteractor.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/erdiabatization.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/esp2multipole.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/espfit.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/fcddiabatization.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/GaussianQuadratureBase.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gaussianwriter.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gmhdiabatization.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gnode.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gyration.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/ImaginaryAxisIntegration.cc	6	17	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/IndexParser.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/job.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/jobtopology.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/kmccalculator.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/libint2_calls.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/matrixfreeoperator.cc	5	15	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/md2qmengine.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/mmregion.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/nbo.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/openmp_cuda.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/orbitals.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/orbreorder.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/parallelxjobcalc.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/pmlocalization.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/polarregion.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/polarsite.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/populationanalysis.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/progressobserver.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmatom.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmcalculator.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmmolecule.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmnblist.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmpackage.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmpair.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmregion.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmstate.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmtool.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/rate_engine.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/region.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/segment.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/segmentmapper.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/stateapplication.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilter_base.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statesaver.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statetracker.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/staticsite.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/symmetric_matrix.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/threecenter.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/topology.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/transition_densities.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/trustregion.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/version.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/xtpapplication.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/aomatrices/aoecp.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/aomatrices/aomatrix.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/aomatrices/aomultipole.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/aomatrices/aoplanewave.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/aomatrices/aopotential.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/aomatrices/aotransform.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/eanalyze.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/eanalyze.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/einternal.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/einternal.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/ianalyze.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/ianalyze.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/kmclifetime.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/kmclifetime.h	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/kmcmultiple.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/kmcmultiple.h	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/mapchecker.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/neighborlist.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/neighborlist.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/vaverage.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/calculators/vaverage.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/dftengine/adiis.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/dftengine/convergenceacc.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/dftengine/dftengine.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/dftengine/diis.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/dftengine/embeddingengine.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/dftengine/ERIs.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/factories/calculatorfactory.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/factories/filterfactory.cc	6	17	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/factories/jobcalculatorfactory.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/factories/qmpackagefactory.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/factories/quadrature_factory.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/factories/sigmafactory.cc	6	17	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/factories/toolfactory.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gaussian_quadrature/gauss_hermite_quadrature.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gaussian_quadrature/gauss_hermite_quadrature.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gaussian_quadrature/gauss_laguerre_quadrature.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gaussian_quadrature/gauss_laguerre_quadrature.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gaussian_quadrature/gauss_legendre_quadrature.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gaussian_quadrature/gauss_legendre_quadrature.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/grids/grid.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/grids/gridbox.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/grids/radial_euler_maclaurin_rule.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/grids/regular_grid.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/grids/sphere_lebedev_rule.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/grids/vxc_grid.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gwbse/bse.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gwbse/bse_operator.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gwbse/gw.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gwbse/gwbse.cc	7	18	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gwbse/gwbseengine.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gwbse/ppm.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gwbse/rpa.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/gwbse/sigma_base.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/jobcalculators/eqm.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/jobcalculators/eqm.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/jobcalculators/iexcitoncl.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/jobcalculators/iexcitoncl.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/jobcalculators/iqm.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/jobcalculators/iqm.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/jobcalculators/qmmm.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/jobcalculators/qmmm.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/numerical_integration/amplitude_integration.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/numerical_integration/density_integration.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/numerical_integration/vxc_potential.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmpackages/orca.cc	6	17	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmpackages/orca.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmpackages/xtpdft.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/qmpackages/xtpdft.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/self_energy_evaluators/sigma_cda.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/self_energy_evaluators/sigma_cda.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/self_energy_evaluators/sigma_exact.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/self_energy_evaluators/sigma_exact.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/self_energy_evaluators/sigma_ppm.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/self_energy_evaluators/sigma_ppm.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/DeltaQ_filter.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/DeltaQ_filter.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/Density_filter.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/Density_filter.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/Localisation_filter.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/Localisation_filter.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/OscillatorStrength_filter.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/OscillatorStrength_filter.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/Overlap_filter.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/statefilters/Overlap_filter.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/apdft.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/apdft.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/coupling.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/densityanalysis.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/dftgwbse.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/dftgwbse.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/diabatization.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/diabatization.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/excitoncoupling.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/gencube.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/gencube.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/gpu_benchmark.cc	4	14	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/gpu_benchmark.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/log2mps.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/mol2orb.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/molpol.cc	5	16	license	apache-2.0
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votca/votca-2023/xtp/src/libxtp/tools/orb2mol.h	5	16	license	apache-2.0
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votca/votca-2023/xtp/src/libxtp/tools/spectrum.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/libxtp/tools/spectrum.h	5	16	license	apache-2.0
votca/votca-2023/xtp/src/pyxtp/binds/interface.cc	4	13	license	apache-2.0
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votca/votca-2023/xtp/src/tests/test_activedensitymatrix.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_activedftengine.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_adiis.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_anderson.cc	4	13	license	apache-2.0
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votca/votca-2023/xtp/src/tests/test_DeltaQ_filter.cc	4	13	license	apache-2.0
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votca/votca-2023/xtp/src/tests/test_ppm.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_qmatom.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_qmfragment.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_qmmolecule.cc	4	13	license	apache-2.0
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votca/votca-2023/xtp/src/tests/test_qmpair.cc	4	13	license	apache-2.0
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votca/votca-2023/xtp/src/tests/test_rpa.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_rpa_h2p.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_segment.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_segmentmapper.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_sigma_cda.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_sigma_exact.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_sigma_ppm.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_sphere_lebedev_rule.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_statetracker.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_staticsite.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_symmetric_matrix.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_threecenter_dft.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_threecenter_gwbse.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_topology.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_transition_densities.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_truncdftengine.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_trustregion.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_vc2index.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_vxc_grid.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tests/test_vxc_potential.cc	4	13	license	apache-2.0
votca/votca-2023/xtp/src/tools/xtp_map.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/tools/xtp_parallel.cc	5	16	license	apache-2.0
votca/votca-2023/xtp/src/tools/xtp_run.cc	6	17	license	apache-2.0
votca/votca-2023/xtp/src/tools/xtp_tools.cc	5	16	license	apache-2.0
votca/votca-2023/xtp-tutorials/LICENSE	2	177	license	apache-2.0
votca/votca-2023/xtp-tutorials/README.rst	40	57	license	apache-2.0

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votca/votca-2023/xtp/share/benchmark/CMakeLists.txt	file
votca/votca-2023/xtp/share/benchmark/xtp_benchmark	file
votca/votca-2023/xtp/share/benchmark/Geometries	directory
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons	directory
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Anthracene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Benzene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Decacene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Heptacene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Hexacene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Naphthalene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Nonacene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Octacene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Pentacene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Aromatic_hydrocarbons/Tetracene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet	directory
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides	directory
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetamide.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetone.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/benzoquinone.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formaldehyde.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formamide.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles	directory
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/imidazole.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/naphthalene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrazine.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridazine.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridine.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrimidine.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/nucleobases	directory
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/nucleobases/adenine.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/nucleobases/cytosine.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/nucleobases/thymine.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/nucleobases/uracil.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons	directory
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz	file
votca/votca-2023/xtp/share/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz	file
votca/votca-2023/xtp/share/xtp	directory
votca/votca-2023/xtp/share/xtp/README.rst	file
votca/votca-2023/xtp/share/xtp/basis_sets	directory
votca/votca-2023/xtp/share/xtp/basis_sets/3-21G.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/6-311++G(2p,2d).xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/6-311++G.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/6-311+G(2d,p).xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/6-311+G**.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/6-311G.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/6-31G**.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/6-31G.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/ahlrichs_coulomb_fitting.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aug-cc-pvdz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aug-cc-pvqz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aug-cc-pvtz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-aug-cc-pvdz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-aug-cc-pvqz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-aug-cc-pvtz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-cc-pv5z.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-cc-pvdz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-cc-pvqz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-cc-pvtz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-qzvp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-qzvpp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-qzvppd.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-sv(p).xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-svp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-svpd.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-tzvp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-tzvpd.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-tzvpp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-def2-tzvppd.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-ubecppol.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/aux-ubecppol_0.2.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/cc-pvdz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/cc-pvqz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/cc-pvtz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/CMakeLists.txt	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-qzvp-ecp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-qzvp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-qzvpd.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-qzvpp-ecp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-qzvpp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-qzvppd.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-sv(p).xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-svp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-svpd.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-tzvp-ecp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-tzvp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-tzvpd.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-tzvpp-ecp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-tzvpp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/def2-tzvppd.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/optaux-aug-cc-pvdz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/optaux-aug-cc-pvqz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/optaux-aug-cc-pvtz.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/ubecp.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/ubecppol.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/ubecppoldiff.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/ubecppoldiff_s.xml	file
votca/votca-2023/xtp/share/xtp/basis_sets/Weigend_coulomb_fitting.xml	file
votca/votca-2023/xtp/share/xtp/ecps	directory
votca/votca-2023/xtp/share/xtp/ecps/CMakeLists.txt	file
votca/votca-2023/xtp/share/xtp/ecps/corelevels.xml	file
votca/votca-2023/xtp/share/xtp/ecps/CRENBL_ECP.xml	file
votca/votca-2023/xtp/share/xtp/ecps/def2-ecp.xml	file
votca/votca-2023/xtp/share/xtp/ecps/ecp.xml	file
votca/votca-2023/xtp/share/xtp/ecps/ECP2SDF.xml	file
votca/votca-2023/xtp/share/xtp/ecps/SBKJC_ECP.xml	file
votca/votca-2023/xtp/share/xtp/xml	directory
votca/votca-2023/xtp/share/xtp/xml/apdft.xml	file
votca/votca-2023/xtp/share/xtp/xml/CMakeLists.txt	file
votca/votca-2023/xtp/share/xtp/xml/coupling.xml	file
votca/votca-2023/xtp/share/xtp/xml/densityanalysis.xml	file
votca/votca-2023/xtp/share/xtp/xml/dftgwbse.xml	file
votca/votca-2023/xtp/share/xtp/xml/diabatization.xml	file
votca/votca-2023/xtp/share/xtp/xml/eanalyze.xml	file
votca/votca-2023/xtp/share/xtp/xml/einternal.xml	file
votca/votca-2023/xtp/share/xtp/xml/eqm.xml	file
votca/votca-2023/xtp/share/xtp/xml/excitoncoupling.xml	file
votca/votca-2023/xtp/share/xtp/xml/gencube.xml	file
votca/votca-2023/xtp/share/xtp/xml/gpu_benchmark.xml	file
votca/votca-2023/xtp/share/xtp/xml/ianalyze.xml	file
votca/votca-2023/xtp/share/xtp/xml/iexcitoncl.xml	file
votca/votca-2023/xtp/share/xtp/xml/iqm.xml	file
votca/votca-2023/xtp/share/xtp/xml/kmclifetime.xml	file
votca/votca-2023/xtp/share/xtp/xml/kmcmultiple.xml	file
votca/votca-2023/xtp/share/xtp/xml/log2mps.xml	file
votca/votca-2023/xtp/share/xtp/xml/mapchecker.xml	file
votca/votca-2023/xtp/share/xtp/xml/mol2orb.xml	file
votca/votca-2023/xtp/share/xtp/xml/molpol.xml	file
votca/votca-2023/xtp/share/xtp/xml/neighborlist.xml	file
votca/votca-2023/xtp/share/xtp/xml/orb2fchk.xml	file
votca/votca-2023/xtp/share/xtp/xml/orb2mol.xml	file
votca/votca-2023/xtp/share/xtp/xml/partialcharges.xml	file
votca/votca-2023/xtp/share/xtp/xml/qmmm.xml	file
votca/votca-2023/xtp/share/xtp/xml/spectrum.xml	file
votca/votca-2023/xtp/share/xtp/xml/vaverage.xml	file
votca/votca-2023/xtp/share/xtp/xml/subpackages	directory
votca/votca-2023/xtp/share/xtp/xml/subpackages/bsecoupling.xml	file
votca/votca-2023/xtp/share/xtp/xml/subpackages/dftcoupling.xml	file
votca/votca-2023/xtp/share/xtp/xml/subpackages/dftpackage.xml	file
votca/votca-2023/xtp/share/xtp/xml/subpackages/esp2multipole.xml	file
votca/votca-2023/xtp/share/xtp/xml/subpackages/gwbse.xml	file
votca/votca-2023/xtp/share/xtp/xml/subpackages/localize.xml	file
votca/votca-2023/xtp/share/xtp/xml/subpackages/polar.xml	file
votca/votca-2023/xtp/share/xtp/xml/subpackages/region.xml	file
votca/votca-2023/xtp/share/xtp/xml/subpackages/statetracker.xml	file
votca/votca-2023/xtp/src	directory
votca/votca-2023/xtp/src/CMakeLists.txt	file
votca/votca-2023/xtp/src/libxtp	directory
votca/votca-2023/xtp/src/libxtp/activedensitymatrix.cc	file
votca/votca-2023/xtp/src/libxtp/anderson_mixing.cc	file
votca/votca-2023/xtp/src/libxtp/aobasis.cc	file
votca/votca-2023/xtp/src/libxtp/aoshell.cc	file
votca/votca-2023/xtp/src/libxtp/atom.cc	file
votca/votca-2023/xtp/src/libxtp/basisset.cc	file
votca/votca-2023/xtp/src/libxtp/bfgs_trm.cc	file
votca/votca-2023/xtp/src/libxtp/bsecoupling.cc	file
votca/votca-2023/xtp/src/libxtp/checkpoint.cc	file
votca/votca-2023/xtp/src/libxtp/classicalsegment.cc	file
votca/votca-2023/xtp/src/libxtp/CMakeLists.txt	file
votca/votca-2023/xtp/src/libxtp/couplingbase.cc	file
votca/votca-2023/xtp/src/libxtp/cubefile_writer.cc	file
votca/votca-2023/xtp/src/libxtp/cudamatrix.cc	file
votca/votca-2023/xtp/src/libxtp/cudapipeline.cc	file
votca/votca-2023/xtp/src/libxtp/davidsonsolver.cc	file
votca/votca-2023/xtp/src/libxtp/dftcoupling.cc	file
votca/votca-2023/xtp/src/libxtp/ecpaobasis.cc	file
votca/votca-2023/xtp/src/libxtp/ecpbasisset.cc	file
votca/votca-2023/xtp/src/libxtp/eeinteractor.cc	file
votca/votca-2023/xtp/src/libxtp/erdiabatization.cc	file
votca/votca-2023/xtp/src/libxtp/esp2multipole.cc	file
votca/votca-2023/xtp/src/libxtp/espfit.cc	file
votca/votca-2023/xtp/src/libxtp/fcddiabatization.cc	file
votca/votca-2023/xtp/src/libxtp/GaussianQuadratureBase.cc	file
votca/votca-2023/xtp/src/libxtp/gaussianwriter.cc	file
votca/votca-2023/xtp/src/libxtp/gmhdiabatization.cc	file
votca/votca-2023/xtp/src/libxtp/gnode.cc	file
votca/votca-2023/xtp/src/libxtp/gyration.cc	file
votca/votca-2023/xtp/src/libxtp/ImaginaryAxisIntegration.cc	file
votca/votca-2023/xtp/src/libxtp/IndexParser.cc	file
votca/votca-2023/xtp/src/libxtp/job.cc	file
votca/votca-2023/xtp/src/libxtp/jobtopology.cc	file
votca/votca-2023/xtp/src/libxtp/kmccalculator.cc	file
votca/votca-2023/xtp/src/libxtp/libint2_calls.cc	file
votca/votca-2023/xtp/src/libxtp/matrixfreeoperator.cc	file
votca/votca-2023/xtp/src/libxtp/md2qmengine.cc	file
votca/votca-2023/xtp/src/libxtp/mmregion.cc	file
votca/votca-2023/xtp/src/libxtp/molden.cc	file
votca/votca-2023/xtp/src/libxtp/nbo.cc	file
votca/votca-2023/xtp/src/libxtp/openmp_cuda.cc	file
votca/votca-2023/xtp/src/libxtp/orbitals.cc	file
votca/votca-2023/xtp/src/libxtp/orbreorder.cc	file
votca/votca-2023/xtp/src/libxtp/parallelxjobcalc.cc	file
votca/votca-2023/xtp/src/libxtp/pmlocalization.cc	file
votca/votca-2023/xtp/src/libxtp/polarregion.cc	file
votca/votca-2023/xtp/src/libxtp/polarsite.cc	file
votca/votca-2023/xtp/src/libxtp/populationanalysis.cc	file
votca/votca-2023/xtp/src/libxtp/progressobserver.cc	file
votca/votca-2023/xtp/src/libxtp/qmatom.cc	file
votca/votca-2023/xtp/src/libxtp/qmcalculator.cc	file
votca/votca-2023/xtp/src/libxtp/qmmolecule.cc	file
votca/votca-2023/xtp/src/libxtp/qmnblist.cc	file
votca/votca-2023/xtp/src/libxtp/qmpackage.cc	file
votca/votca-2023/xtp/src/libxtp/qmpair.cc	file
votca/votca-2023/xtp/src/libxtp/qmregion.cc	file
votca/votca-2023/xtp/src/libxtp/qmstate.cc	file
votca/votca-2023/xtp/src/libxtp/qmtool.cc	file
votca/votca-2023/xtp/src/libxtp/rate_engine.cc	file
votca/votca-2023/xtp/src/libxtp/region.cc	file
votca/votca-2023/xtp/src/libxtp/segment.cc	file
votca/votca-2023/xtp/src/libxtp/segmentmapper.cc	file
votca/votca-2023/xtp/src/libxtp/stateapplication.cc	file
votca/votca-2023/xtp/src/libxtp/statefilter_base.cc	file
votca/votca-2023/xtp/src/libxtp/statesaver.cc	file
votca/votca-2023/xtp/src/libxtp/statetracker.cc	file
votca/votca-2023/xtp/src/libxtp/staticsite.cc	file
votca/votca-2023/xtp/src/libxtp/symmetric_matrix.cc	file
votca/votca-2023/xtp/src/libxtp/threecenter.cc	file
votca/votca-2023/xtp/src/libxtp/topology.cc	file
votca/votca-2023/xtp/src/libxtp/transition_densities.cc	file
votca/votca-2023/xtp/src/libxtp/trustregion.cc	file
votca/votca-2023/xtp/src/libxtp/version.cc	file
votca/votca-2023/xtp/src/libxtp/VOTCA_XTPConfig.cmake.in	file
votca/votca-2023/xtp/src/libxtp/xtpapplication.cc	file
votca/votca-2023/xtp/src/libxtp/aomatrices	directory
votca/votca-2023/xtp/src/libxtp/aomatrices/aoecp.cc	file
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votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system_property.txt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.engrad	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.gbw	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.inp	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.log	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.opt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.prop	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.trj	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.xyz	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system_property.txt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.engrad	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.gbw	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.inp	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.log	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.opt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.prop	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.trj	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.xyz	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system_property.txt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/Reorg_summary.csv	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/system.xyz	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.gbw	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.inp	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.log	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.prop	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system_property.txt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.gbw	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.inp	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.log	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.prop	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system_property.txt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/system.xyz	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.gbw	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.inp	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.log	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.prop	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system_property.txt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.gbw	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.inp	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.log	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.prop	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system_property.txt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/system.xyz	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.gbw	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.inp	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.log	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.prop	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system_property.txt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.gbw	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.inp	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.log	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.prop	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system_property.txt	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral	directory
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.gbw	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.inp	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.log	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.prop	file
votca/votca-2023/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system_property.txt	file
votca/votca-2023/xtp-tutorials/pyxtp	directory
votca/votca-2023/xtp-tutorials/pyxtp/geometry_optimization.ipynb	file
votca/votca-2023/xtp-tutorials/pyxtp/single_point.ipynb	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples	directory
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/dftgwbse.xml	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/mapchecker.xml	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/methane.orb	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/methane.xyz	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/methane_summary.xml	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/state.hdf5	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/system.xml	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/MP_FILES	directory
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_e.mps	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_h.mps	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_n.mps	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_n2s1.mps	file
votca/votca-2023/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_s1.mps	file
votca/votca-2023/xtp-tutorials/pyxtp/scripts	directory
votca/votca-2023/xtp-tutorials/pyxtp/scripts/run_energy.py	file
votca/votca-2023/xtp-tutorials/pyxtp/scripts/run_gradient.py	file
votca/votca-2023/xtp-tutorials/pyxtp/scripts/run_mapchecker.py	file
votca/votca-2023/xtp-tutorials/pyxtp/scripts/run_optimization.py	file
votca/votca-2023/xtp-tutorials/share	directory
votca/votca-2023/xtp-tutorials/share/doc	directory
votca/votca-2023/xtp-tutorials/share/doc/CMakeLists.txt	file
votca/votca-2023/xtp-tutorials/tools	directory
votca/votca-2023/xtp-tutorials/tools/dftgwbse_CH4	directory
votca/votca-2023/xtp-tutorials/tools/dftgwbse_CH4/dftgwbse2.xml	file
votca/votca-2023/xtp-tutorials/tools/dftgwbse_CH4/DFTGWBSE_ENERGY.ipynb	file
votca/votca-2023/xtp-tutorials/tools/dftgwbse_CH4/methane.xyz	file
votca/votca-2023/xtp-tutorials/tools/pyxtp	directory
votca/votca-2023/xtp-tutorials/tools/pyxtp/PYXTP.ipynb	file

Holders

path	holder	start	end

Authors

path	Author	start	end

Emails

path	email	start	end

Urls

path	url	start	end

License References

key	short_name	category	owner	scancode_url	licensedb_url	homepage_url	text_urls	spdx_license_key	spdx_url
agpl-3.0-plus	AGPL 3.0 or later	Copyleft	Free Software Foundation (FSF)	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/agpl-3.0-plus.LICENSE	https://scancode-licensedb.aboutcode.org/agpl-3.0-plus	http://www.gnu.org/licenses/agpl-3.0.html	http://www.gnu.org/licenses/agpl.txt	AGPL-3.0-or-later	https://spdx.org/licenses/AGPL-3.0-or-later
apache-2.0	Apache 2.0	Permissive	Apache Software Foundation	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/apache-2.0.LICENSE	https://scancode-licensedb.aboutcode.org/apache-2.0	http://www.apache.org/licenses/	http://www.apache.org/licenses/LICENSE-2.0	Apache-2.0	https://spdx.org/licenses/Apache-2.0
bsd-new	BSD-3-Clause	Permissive	Regents of the University of California	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/bsd-new.LICENSE	https://scancode-licensedb.aboutcode.org/bsd-new	http://www.opensource.org/licenses/BSD-3-Clause	http://www.opensource.org/licenses/BSD-3-Clause	BSD-3-Clause	https://spdx.org/licenses/BSD-3-Clause
free-unknown	Free unknown	Unstated License	Unspecified	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/free-unknown.LICENSE	https://scancode-licensedb.aboutcode.org/free-unknown	None		LicenseRef-scancode-free-unknown	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/free-unknown.LICENSE
gpl-1.0-plus	GPL 1.0 or later	Copyleft	Free Software Foundation (FSF)	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/gpl-1.0-plus.LICENSE	https://scancode-licensedb.aboutcode.org/gpl-1.0-plus	http://www.gnu.org/licenses/old-licenses/gpl-1.0-standalone.html	http://www.gnu.org/licenses/old-licenses/gpl-1.0-standalone.html	GPL-1.0-or-later	https://spdx.org/licenses/GPL-1.0-or-later
mit	MIT License	Permissive	MIT	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/mit.LICENSE	https://scancode-licensedb.aboutcode.org/mit	http://opensource.org/licenses/mit-license.php	http://opensource.org/licenses/mit-license.php	MIT	https://spdx.org/licenses/MIT
ofl-1.1	OFL 1.1	Copyleft Limited	SIL International	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/ofl-1.1.LICENSE	https://scancode-licensedb.aboutcode.org/ofl-1.1	http://scripts.sil.org/cms/scripts/page.php?item_id=OFL_web	http://scripts.sil.org/cms/scripts/page.php?item_id=OFL_web https://scripts.sil.org/cms/scripts/render_download.php?format=file&media_id=OFL_plaintext&filename=OFL.txt	OFL-1.1	https://spdx.org/licenses/OFL-1.1