619 lines
29 KiB
Plaintext
619 lines
29 KiB
Plaintext
bin/VOTCARC.bash
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bin/csg_density
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bin/csg_dlptopol
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bin/csg_dump
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%%APPS%%bin/csg_fluctuations
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bin/csg_fmatch
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bin/csg_gmxtopol
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bin/csg_imc_solve
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bin/csg_map
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%%APPS%%bin/csg_orientcorr
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%%APPS%%bin/csg_part_dist
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%%APPS%%bin/csg_partial_rdf
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%%APPS%%bin/csg_radii
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bin/csg_reupdate
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%%APPS%%bin/csg_sphericalorder
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bin/csg_stat
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%%APPS%%bin/csg_traj_force
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bin/xtp_autogen_mapping
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bin/xtp_basisset
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bin/xtp_map
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bin/xtp_modify_jobfile
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bin/xtp_parallel
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bin/xtp_qmmm2qm
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bin/xtp_run
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bin/xtp_tools
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bin/xtp_update_mapfile
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include/votca/csg/basebead.h
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include/votca/csg/bead.h
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include/votca/csg/beadlist.h
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include/votca/csg/beadmotif.h
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include/votca/csg/beadmotifalgorithms.h
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include/votca/csg/beadmotifconnector.h
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include/votca/csg/beadpair.h
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include/votca/csg/beadstructure.h
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include/votca/csg/beadstructurealgorithms.h
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include/votca/csg/beadtriple.h
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include/votca/csg/boundarycondition.h
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include/votca/csg/cgengine.h
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include/votca/csg/cgmoleculedef.h
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include/votca/csg/cgobserver.h
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include/votca/csg/csgapplication.h
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include/votca/csg/exclusionlist.h
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include/votca/csg/fileformatfactory.h
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include/votca/csg/imcio.h
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include/votca/csg/interaction.h
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include/votca/csg/map.h
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include/votca/csg/molecule.h
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include/votca/csg/moleculeitem.h
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include/votca/csg/nblist.h
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include/votca/csg/nblist_3body.h
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include/votca/csg/nblistgrid.h
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include/votca/csg/nblistgrid_3body.h
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include/votca/csg/nematicorder.h
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include/votca/csg/openbox.h
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include/votca/csg/orthorhombicbox.h
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include/votca/csg/pairlist.h
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include/votca/csg/pdbwriter.h
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include/votca/csg/potentialfunction.h
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include/votca/csg/potentialfunctioncbspl.h
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include/votca/csg/potentialfunctionlj126.h
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include/votca/csg/potentialfunctionljg.h
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include/votca/csg/residue.h
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include/votca/csg/topology.h
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include/votca/csg/topologymap.h
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include/votca/csg/topologyreader.h
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include/votca/csg/trajectoryreader.h
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include/votca/csg/trajectorywriter.h
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include/votca/csg/triclinicbox.h
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include/votca/csg/triplelist.h
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include/votca/csg/units.h
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include/votca/csg/version.h
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include/votca/csg/xyzreader.h
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include/votca/csg/xyzwriter.h
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include/votca/tools/NDimVector.h
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include/votca/tools/akimaspline.h
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include/votca/tools/application.h
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include/votca/tools/average.h
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include/votca/tools/calculator.h
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include/votca/tools/colors.h
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include/votca/tools/constants.h
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include/votca/tools/correlate.h
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include/votca/tools/crosscorrelate.h
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include/votca/tools/cubicspline.h
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include/votca/tools/datacollection.h
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include/votca/tools/edge.h
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include/votca/tools/edgecontainer.h
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include/votca/tools/eigen.h
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include/votca/tools/eigenio_matrixmarket.h
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include/votca/tools/eigensystem.h
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include/votca/tools/elements.h
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include/votca/tools/filesystem.h
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include/votca/tools/floatingpointcomparison.h
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include/votca/tools/getline.h
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include/votca/tools/globals.h
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include/votca/tools/graph.h
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include/votca/tools/graph_bf_visitor.h
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include/votca/tools/graph_df_visitor.h
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include/votca/tools/graphalgorithm.h
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include/votca/tools/graphdistvisitor.h
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include/votca/tools/graphnode.h
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include/votca/tools/graphvisitor.h
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include/votca/tools/histogram.h
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include/votca/tools/identity.h
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include/votca/tools/lexical_cast.h
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include/votca/tools/linalg.h
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include/votca/tools/linspline.h
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include/votca/tools/mutex.h
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include/votca/tools/name.h
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include/votca/tools/objectfactory.h
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include/votca/tools/optionshandler.h
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include/votca/tools/property.h
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include/votca/tools/propertyiomanipulator.h
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include/votca/tools/random.h
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include/votca/tools/rangeparser.h
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include/votca/tools/reducededge.h
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include/votca/tools/reducedgraph.h
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include/votca/tools/spline.h
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include/votca/tools/structureparameters.h
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include/votca/tools/table.h
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include/votca/tools/thread.h
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include/votca/tools/tokenizer.h
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include/votca/tools/types.h
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include/votca/tools/unitconverter.h
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include/votca/tools/version.h
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include/votca/tools/votca_tools_config.h
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include/votca/xtp/ERIs.h
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include/votca/xtp/GaussianQuadratureBase.h
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include/votca/xtp/ImaginaryAxisIntegration.h
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include/votca/xtp/IncrementalFockBuilder.h
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include/votca/xtp/IndexParser.h
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include/votca/xtp/activedensitymatrix.h
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include/votca/xtp/adiis.h
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include/votca/xtp/adiis_costfunction.h
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include/votca/xtp/amplitude_integration.h
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include/votca/xtp/anderson_mixing.h
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include/votca/xtp/aobasis.h
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include/votca/xtp/aomatrix.h
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include/votca/xtp/aopotential.h
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include/votca/xtp/aoshell.h
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include/votca/xtp/aotransform.h
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include/votca/xtp/atom.h
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include/votca/xtp/atomcontainer.h
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include/votca/xtp/basisset.h
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include/votca/xtp/bfgs_trm.h
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include/votca/xtp/bse.h
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include/votca/xtp/bse_operator.h
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include/votca/xtp/bse_population.h
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include/votca/xtp/bsecoupling.h
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include/votca/xtp/bseoperator_btda.h
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include/votca/xtp/calculatorfactory.h
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include/votca/xtp/chargecarrier.h
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include/votca/xtp/checkpoint.h
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include/votca/xtp/checkpoint_utils.h
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include/votca/xtp/checkpointreader.h
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include/votca/xtp/checkpointtable.h
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include/votca/xtp/checkpointwriter.h
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include/votca/xtp/classicalsegment.h
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include/votca/xtp/convergenceacc.h
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include/votca/xtp/couplingbase.h
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include/votca/xtp/cubefile_writer.h
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include/votca/xtp/cudamatrix.h
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include/votca/xtp/cudapipeline.h
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include/votca/xtp/davidsonsolver.h
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include/votca/xtp/density_integration.h
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include/votca/xtp/dftcoupling.h
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include/votca/xtp/dftengine.h
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include/votca/xtp/diis.h
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include/votca/xtp/dipoledipoleinteraction.h
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include/votca/xtp/ecpaobasis.h
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include/votca/xtp/ecpbasisset.h
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include/votca/xtp/eeinteractor.h
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include/votca/xtp/eigen.h
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include/votca/xtp/energy_terms.h
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include/votca/xtp/erdiabatization.h
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include/votca/xtp/esp2multipole.h
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include/votca/xtp/espfit.h
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include/votca/xtp/fcddiabatization.h
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include/votca/xtp/filterfactory.h
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include/votca/xtp/gaussianwriter.h
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include/votca/xtp/glink.h
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include/votca/xtp/gmhdiabatization.h
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include/votca/xtp/gnode.h
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include/votca/xtp/grid.h
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include/votca/xtp/grid_containers.h
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include/votca/xtp/gridbox.h
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include/votca/xtp/gw.h
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include/votca/xtp/gwbse.h
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include/votca/xtp/gwbseengine.h
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include/votca/xtp/gyration.h
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include/votca/xtp/hist.h
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include/votca/xtp/huffmantree.h
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include/votca/xtp/job.h
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include/votca/xtp/jobcalculator.h
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include/votca/xtp/jobcalculatorfactory.h
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include/votca/xtp/jobtopology.h
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include/votca/xtp/kmccalculator.h
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include/votca/xtp/logger.h
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include/votca/xtp/make_libint_work.h
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include/votca/xtp/matrixfreeoperator.h
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include/votca/xtp/md2qmengine.h
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include/votca/xtp/mmregion.h
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include/votca/xtp/molden.h
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include/votca/xtp/nbo.h
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include/votca/xtp/newton_rapson.h
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include/votca/xtp/openmp_cuda.h
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include/votca/xtp/optimiser_costfunction.h
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include/votca/xtp/orbitals.h
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include/votca/xtp/orbreorder.h
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include/votca/xtp/paircalculator.h
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include/votca/xtp/parallelxjobcalc.h
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include/votca/xtp/pmlocalization.h
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include/votca/xtp/polarregion.h
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include/votca/xtp/polarsite.h
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include/votca/xtp/populationanalysis.h
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include/votca/xtp/ppm.h
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include/votca/xtp/progressobserver.h
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include/votca/xtp/qmatom.h
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include/votca/xtp/qmcalculator.h
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include/votca/xtp/qmfragment.h
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include/votca/xtp/qmmolecule.h
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include/votca/xtp/qmnblist.h
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include/votca/xtp/qmpackage.h
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include/votca/xtp/qmpackagefactory.h
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include/votca/xtp/qmpair.h
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include/votca/xtp/qmregion.h
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include/votca/xtp/qmstate.h
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include/votca/xtp/qmthread.h
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include/votca/xtp/qmtool.h
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include/votca/xtp/quadrature_factory.h
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include/votca/xtp/radial_euler_maclaurin_rule.h
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include/votca/xtp/rate_engine.h
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include/votca/xtp/region.h
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include/votca/xtp/regular_grid.h
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include/votca/xtp/rpa.h
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include/votca/xtp/segid.h
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include/votca/xtp/segment.h
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include/votca/xtp/segmentmapper.h
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include/votca/xtp/sigma_base.h
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include/votca/xtp/sigmafactory.h
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include/votca/xtp/sphere_lebedev_rule.h
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include/votca/xtp/stateapplication.h
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include/votca/xtp/statefilter_base.h
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include/votca/xtp/statesaver.h
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include/votca/xtp/statetracker.h
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include/votca/xtp/staticregion.h
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include/votca/xtp/staticsite.h
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include/votca/xtp/symmetric_matrix.h
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include/votca/xtp/threecenter.h
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include/votca/xtp/toolfactory.h
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include/votca/xtp/topology.h
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include/votca/xtp/transition_densities.h
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include/votca/xtp/trustregion.h
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include/votca/xtp/vc2index.h
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include/votca/xtp/version.h
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include/votca/xtp/votca_xtp_config.h
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include/votca/xtp/vxc_functionals.h
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include/votca/xtp/vxc_grid.h
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include/votca/xtp/vxc_potential.h
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include/votca/xtp/xtpapplication.h
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lib/cmake/VOTCA_CSG/VOTCA_CSGConfig.cmake
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lib/cmake/VOTCA_CSG/VOTCA_CSGConfigVersion.cmake
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lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets-%%CMAKE_BUILD_TYPE%%.cmake
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lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets.cmake
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lib/cmake/VOTCA_TOOLS/FindFFTW3.cmake
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lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfig.cmake
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lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfigVersion.cmake
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lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets-%%CMAKE_BUILD_TYPE%%.cmake
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lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets.cmake
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lib/cmake/VOTCA_XTP/VOTCA_XTPConfig.cmake
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lib/cmake/VOTCA_XTP/VOTCA_XTPConfigVersion.cmake
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lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets-%%CMAKE_BUILD_TYPE%%.cmake
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lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets.cmake
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lib/libvotca_csg.so
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lib/libvotca_csg.so.2026
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lib/libvotca_tools.so
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lib/libvotca_tools.so.2026
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lib/libvotca_xtp.so
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lib/libvotca_xtp.so.2026
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share/man/man1/csg_density.1.gz
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share/man/man1/csg_dlptopol.1.gz
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share/man/man1/csg_dump.1.gz
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%%APPS%%share/man/man1/csg_fluctuations.1.gz
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share/man/man1/csg_fmatch.1.gz
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share/man/man1/csg_gmxtopol.1.gz
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share/man/man1/csg_imc_solve.1.gz
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share/man/man1/csg_map.1.gz
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%%APPS%%share/man/man1/csg_orientcorr.1.gz
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%%APPS%%share/man/man1/csg_part_dist.1.gz
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%%APPS%%share/man/man1/csg_partial_rdf.1.gz
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%%APPS%%share/man/man1/csg_radii.1.gz
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share/man/man1/csg_reupdate.1.gz
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%%APPS%%share/man/man1/csg_sphericalorder.1.gz
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share/man/man1/csg_stat.1.gz
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%%APPS%%share/man/man1/csg_traj_force.1.gz
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share/man/man1/xtp_autogen_mapping.1.gz
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share/man/man1/xtp_basisset.1.gz
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share/man/man1/xtp_map.1.gz
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share/man/man1/xtp_modify_jobfile.1.gz
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share/man/man1/xtp_parallel.1.gz
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share/man/man1/xtp_qmmm2qm.1.gz
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share/man/man1/xtp_run.1.gz
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share/man/man1/xtp_tools.1.gz
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share/man/man1/xtp_update_mapfile.1.gz
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share/man/man7/votca-csg.7.gz
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share/man/man7/votca-tools.7.gz
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%%DATADIR%%/rc/csg-completion.bash
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%%DATADIR%%/template/CMakeLists.txt
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%%DATADIR%%/template/template_serial.cc
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%%DATADIR%%/template/template_threaded.cc
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%%DATADIR%%/xml/csg_defaults.xml
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%%DATADIR%%/xml/mapping.xml
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%%DATADIR%%/xml/topol.xml
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%%DATADIR%%/xtp-tutorials/GROMACS/KMC_Methane/GROMACS_KMC.ipynb
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%%DATADIR%%/xtp-tutorials/GROMACS/KMC_Methane/change_energy.py
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%%DATADIR%%/xtp-tutorials/GROMACS/KMC_Methane/lifetimes.xml
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/MD_FILES/conf.gro
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/MD_FILES/topol.tpr
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_e.mps
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_h.mps
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_n.mps
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_n2s1.mps
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_s1.mps
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/methane.xyz
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QMMM_GROMACS.ipynb
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/eqm.xml
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/iqm.xml
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/qmmm.xml
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/qmmm_mm.xml
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%%DATADIR%%/xtp-tutorials/GROMACS/Methane/system.xml
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%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/LAMMPS_KMC.ipynb
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%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/state.hdf5
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%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/system.xml
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.output
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.run
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.settings
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/newfile.data
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/traj.dump
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/log2mps.xml
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%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/molpol.xml
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/imidazole.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/naphthalene.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrazine.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridazine.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridine.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrimidine.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/adenine.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/cytosine.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/thymine.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/uracil.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz
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%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz
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%%DATADIR%%/xtp/benchmark/xtp_benchmark
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%%DATADIR%%/xtp/ecps/CRENBL_ECP.xml
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%%DATADIR%%/xtp/ecps/ECP2SDF.xml
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%%DATADIR%%/xtp/ecps/SBKJC_ECP.xml
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%%DATADIR%%/xtp/ecps/corelevels.xml
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%%DATADIR%%/xtp/ecps/def2-ecp.xml
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%%DATADIR%%/xtp/ecps/ecp.xml
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%%DATADIR%%/xtp/xml/apdft.xml
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%%DATADIR%%/xtp/xml/coupling.xml
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%%DATADIR%%/xtp/xml/densityanalysis.xml
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%%DATADIR%%/xtp/xml/dftgwbse.xml
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%%DATADIR%%/xtp/xml/diabatization.xml
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%%DATADIR%%/xtp/xml/eanalyze.xml
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%%DATADIR%%/xtp/xml/einternal.xml
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%%DATADIR%%/xtp/xml/eqm.xml
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%%DATADIR%%/xtp/xml/excitoncoupling.xml
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%%DATADIR%%/xtp/xml/gencube.xml
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%%DATADIR%%/xtp/xml/gpu_benchmark.xml
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%%DATADIR%%/xtp/xml/ianalyze.xml
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%%DATADIR%%/xtp/xml/iexcitoncl.xml
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%%DATADIR%%/xtp/xml/iqm.xml
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%%DATADIR%%/xtp/xml/kmclifetime.xml
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%%DATADIR%%/xtp/xml/kmcmultiple.xml
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%%DATADIR%%/xtp/xml/log2mps.xml
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%%DATADIR%%/xtp/xml/mapchecker.xml
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%%DATADIR%%/xtp/xml/mol2orb.xml
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%%DATADIR%%/xtp/xml/molpol.xml
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%%DATADIR%%/xtp/xml/neighborlist.xml
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%%DATADIR%%/xtp/xml/orb2fchk.xml
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%%DATADIR%%/xtp/xml/orb2mol.xml
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%%DATADIR%%/xtp/xml/partialcharges.xml
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%%DATADIR%%/xtp/xml/qmmm.xml
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%%DATADIR%%/xtp/xml/spectrum.xml
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%%DATADIR%%/xtp/xml/subpackages/bsecoupling.xml
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%%DATADIR%%/xtp/xml/subpackages/dftcoupling.xml
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%%DATADIR%%/xtp/xml/subpackages/dftpackage.xml
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%%DATADIR%%/xtp/xml/subpackages/esp2multipole.xml
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%%DATADIR%%/xtp/xml/subpackages/gwbse.xml
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%%DATADIR%%/xtp/xml/subpackages/localize.xml
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%%DATADIR%%/xtp/xml/subpackages/polar.xml
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%%DATADIR%%/xtp/xml/subpackages/region.xml
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%%DATADIR%%/xtp/xml/subpackages/statetracker.xml
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%%DATADIR%%/xtp/xml/vaverage.xml
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