bin/VOTCARC.bash
bin/csg_boltzmann
bin/csg_call
bin/csg_density
bin/csg_dlptopol
bin/csg_dump
bin/csg_fluctuations
bin/csg_fmatch
bin/csg_gmxtopol
bin/csg_imc_solve
bin/csg_inverse
bin/csg_map
bin/csg_orientcorr
bin/csg_part_dist
bin/csg_partial_rdf
bin/csg_property
bin/csg_radii
bin/csg_resample
bin/csg_reupdate
bin/csg_sphericalorder
bin/csg_stat
bin/csg_traj_force
bin/votca_compare
bin/votca_help2doc
bin/votca_property
bin/xtp_autogen_mapping
bin/xtp_basisset
bin/xtp_map
bin/xtp_modify_jobfile
bin/xtp_parallel
bin/xtp_qmmm2qm
bin/xtp_run
bin/xtp_tools
bin/xtp_update_mapfile
include/votca/csg/basebead.h
include/votca/csg/bead.h
include/votca/csg/beadlist.h
include/votca/csg/beadmotif.h
include/votca/csg/beadmotifalgorithms.h
include/votca/csg/beadmotifconnector.h
include/votca/csg/beadpair.h
include/votca/csg/beadstructure.h
include/votca/csg/beadstructurealgorithms.h
include/votca/csg/beadtriple.h
include/votca/csg/boundarycondition.h
include/votca/csg/cgengine.h
include/votca/csg/cgmoleculedef.h
include/votca/csg/cgobserver.h
include/votca/csg/csgapplication.h
include/votca/csg/exclusionlist.h
include/votca/csg/fileformatfactory.h
include/votca/csg/imcio.h
include/votca/csg/interaction.h
include/votca/csg/map.h
include/votca/csg/molecule.h
include/votca/csg/moleculeitem.h
include/votca/csg/nblist.h
include/votca/csg/nblist_3body.h
include/votca/csg/nblistgrid.h
include/votca/csg/nblistgrid_3body.h
include/votca/csg/nematicorder.h
include/votca/csg/openbox.h
include/votca/csg/orthorhombicbox.h
include/votca/csg/pairlist.h
include/votca/csg/pdbwriter.h
include/votca/csg/potentialfunction.h
include/votca/csg/potentialfunctioncbspl.h
include/votca/csg/potentialfunctionlj126.h
include/votca/csg/potentialfunctionljg.h
include/votca/csg/residue.h
include/votca/csg/topology.h
include/votca/csg/topologymap.h
include/votca/csg/topologyreader.h
include/votca/csg/trajectoryreader.h
include/votca/csg/trajectorywriter.h
include/votca/csg/triclinicbox.h
include/votca/csg/triplelist.h
include/votca/csg/units.h
include/votca/csg/version.h
include/votca/csg/xyzreader.h
include/votca/csg/xyzwriter.h
include/votca/tools/NDimVector.h
include/votca/tools/akimaspline.h
include/votca/tools/application.h
include/votca/tools/average.h
include/votca/tools/calculator.h
include/votca/tools/colors.h
include/votca/tools/constants.h
include/votca/tools/correlate.h
include/votca/tools/crosscorrelate.h
include/votca/tools/cubicspline.h
include/votca/tools/datacollection.h
include/votca/tools/edge.h
include/votca/tools/edgecontainer.h
include/votca/tools/eigen.h
include/votca/tools/eigenio_matrixmarket.h
include/votca/tools/eigensystem.h
include/votca/tools/elements.h
include/votca/tools/filesystem.h
include/votca/tools/floatingpointcomparison.h
include/votca/tools/getline.h
include/votca/tools/globals.h
include/votca/tools/graph.h
include/votca/tools/graph_bf_visitor.h
include/votca/tools/graph_df_visitor.h
include/votca/tools/graphalgorithm.h
include/votca/tools/graphdistvisitor.h
include/votca/tools/graphnode.h
include/votca/tools/graphvisitor.h
include/votca/tools/histogram.h
include/votca/tools/histogramnew.h
include/votca/tools/identity.h
include/votca/tools/lexical_cast.h
include/votca/tools/linalg.h
include/votca/tools/linspline.h
include/votca/tools/mutex.h
include/votca/tools/name.h
include/votca/tools/objectfactory.h
include/votca/tools/optionshandler.h
include/votca/tools/property.h
include/votca/tools/propertyiomanipulator.h
include/votca/tools/random.h
include/votca/tools/rangeparser.h
include/votca/tools/reducededge.h
include/votca/tools/reducedgraph.h
include/votca/tools/spline.h
include/votca/tools/structureparameters.h
include/votca/tools/table.h
include/votca/tools/thread.h
include/votca/tools/tokenizer.h
include/votca/tools/types.h
include/votca/tools/unitconverter.h
include/votca/tools/version.h
include/votca/tools/votca_tools_config.h
include/votca/xtp/ERIs.h
include/votca/xtp/GaussianQuadratureBase.h
include/votca/xtp/ImaginaryAxisIntegration.h
include/votca/xtp/IncrementalFockBuilder.h
include/votca/xtp/IndexParser.h
include/votca/xtp/adiis.h
include/votca/xtp/adiis_costfunction.h
include/votca/xtp/amplitude_integration.h
include/votca/xtp/anderson_mixing.h
include/votca/xtp/aobasis.h
include/votca/xtp/aomatrix.h
include/votca/xtp/aopotential.h
include/votca/xtp/aoshell.h
include/votca/xtp/aotransform.h
include/votca/xtp/atom.h
include/votca/xtp/atomcontainer.h
include/votca/xtp/basisset.h
include/votca/xtp/bfgs_trm.h
include/votca/xtp/bse.h
include/votca/xtp/bse_operator.h
include/votca/xtp/bse_population.h
include/votca/xtp/bsecoupling.h
include/votca/xtp/bseoperator_btda.h
include/votca/xtp/calculatorfactory.h
include/votca/xtp/chargecarrier.h
include/votca/xtp/checkpoint.h
include/votca/xtp/checkpoint_utils.h
include/votca/xtp/checkpointreader.h
include/votca/xtp/checkpointtable.h
include/votca/xtp/checkpointwriter.h
include/votca/xtp/classicalsegment.h
include/votca/xtp/convergenceacc.h
include/votca/xtp/couplingbase.h
include/votca/xtp/cubefile_writer.h
include/votca/xtp/cudamatrix.h
include/votca/xtp/cudapipeline.h
include/votca/xtp/davidsonsolver.h
include/votca/xtp/density_integration.h
include/votca/xtp/dftcoupling.h
include/votca/xtp/dftengine.h
include/votca/xtp/diis.h
include/votca/xtp/dipoledipoleinteraction.h
include/votca/xtp/ecpaobasis.h
include/votca/xtp/ecpbasisset.h
include/votca/xtp/eeinteractor.h
include/votca/xtp/eigen.h
include/votca/xtp/energy_costfunction.h
include/votca/xtp/energy_terms.h
include/votca/xtp/esp2multipole.h
include/votca/xtp/espfit.h
include/votca/xtp/filterfactory.h
include/votca/xtp/forces.h
include/votca/xtp/gaussianwriter.h
include/votca/xtp/geometry_optimization.h
include/votca/xtp/glink.h
include/votca/xtp/gnode.h
include/votca/xtp/grid.h
include/votca/xtp/grid_containers.h
include/votca/xtp/gridbox.h
include/votca/xtp/gw.h
include/votca/xtp/gwbse.h
include/votca/xtp/gwbseengine.h
include/votca/xtp/gyration.h
include/votca/xtp/hist.h
include/votca/xtp/huffmantree.h
include/votca/xtp/job.h
include/votca/xtp/jobcalculator.h
include/votca/xtp/jobcalculatorfactory.h
include/votca/xtp/jobtopology.h
include/votca/xtp/kmccalculator.h
include/votca/xtp/logger.h
include/votca/xtp/make_libint_work.h
include/votca/xtp/matrixfreeoperator.h
include/votca/xtp/md2qmengine.h
include/votca/xtp/mmregion.h
include/votca/xtp/molden.h
include/votca/xtp/nbo.h
include/votca/xtp/newton_rapson.h
include/votca/xtp/openmp_cuda.h
include/votca/xtp/optimiser_costfunction.h
include/votca/xtp/orbitals.h
include/votca/xtp/orbreorder.h
include/votca/xtp/paircalculator.h
include/votca/xtp/parallelxjobcalc.h
include/votca/xtp/polarregion.h
include/votca/xtp/polarsite.h
include/votca/xtp/populationanalysis.h
include/votca/xtp/ppm.h
include/votca/xtp/progressobserver.h
include/votca/xtp/qmatom.h
include/votca/xtp/qmcalculator.h
include/votca/xtp/qmfragment.h
include/votca/xtp/qmmolecule.h
include/votca/xtp/qmnblist.h
include/votca/xtp/qmpackage.h
include/votca/xtp/qmpackagefactory.h
include/votca/xtp/qmpair.h
include/votca/xtp/qmregion.h
include/votca/xtp/qmstate.h
include/votca/xtp/qmthread.h
include/votca/xtp/qmtool.h
include/votca/xtp/quadrature_factory.h
include/votca/xtp/radial_euler_maclaurin_rule.h
include/votca/xtp/rate_engine.h
include/votca/xtp/region.h
include/votca/xtp/regular_grid.h
include/votca/xtp/rpa.h
include/votca/xtp/segid.h
include/votca/xtp/segment.h
include/votca/xtp/segmentmapper.h
include/votca/xtp/sigma_base.h
include/votca/xtp/sigmafactory.h
include/votca/xtp/sphere_lebedev_rule.h
include/votca/xtp/stateapplication.h
include/votca/xtp/statefilter_base.h
include/votca/xtp/statesaver.h
include/votca/xtp/statetracker.h
include/votca/xtp/staticregion.h
include/votca/xtp/staticsite.h
include/votca/xtp/symmetric_matrix.h
include/votca/xtp/threecenter.h
include/votca/xtp/toolfactory.h
include/votca/xtp/topology.h
include/votca/xtp/trustregion.h
include/votca/xtp/vc2index.h
include/votca/xtp/version.h
include/votca/xtp/votca_xtp_config.h
include/votca/xtp/vxc_functionals.h
include/votca/xtp/vxc_grid.h
include/votca/xtp/vxc_potential.h
include/votca/xtp/xtpapplication.h
lib/cmake/VOTCA_CSG/VOTCA_CSGConfig.cmake
lib/cmake/VOTCA_CSG/VOTCA_CSGConfigVersion.cmake
lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets.cmake
lib/cmake/VOTCA_TOOLS/FindFFTW3.cmake
lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfig.cmake
lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfigVersion.cmake
lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets.cmake
lib/cmake/VOTCA_XTP/VOTCA_XTPConfig.cmake
lib/cmake/VOTCA_XTP/VOTCA_XTPConfigVersion.cmake
lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets.cmake
lib/libvotca_csg.so
lib/libvotca_csg.so.2022
lib/libvotca_tools.so
lib/libvotca_tools.so.2022
lib/libvotca_xtp.so
lib/libvotca_xtp.so.2022
share/man/man1/csg_boltzmann.1.gz
share/man/man1/csg_call.1.gz
share/man/man1/csg_density.1.gz
share/man/man1/csg_dlptopol.1.gz
share/man/man1/csg_dump.1.gz
share/man/man1/csg_fluctuations.1.gz
share/man/man1/csg_fmatch.1.gz
share/man/man1/csg_gmxtopol.1.gz
share/man/man1/csg_imc_solve.1.gz
share/man/man1/csg_inverse.1.gz
share/man/man1/csg_map.1.gz
share/man/man1/csg_orientcorr.1.gz
share/man/man1/csg_part_dist.1.gz
share/man/man1/csg_partial_rdf.1.gz
share/man/man1/csg_property.1.gz
share/man/man1/csg_radii.1.gz
share/man/man1/csg_resample.1.gz
share/man/man1/csg_reupdate.1.gz
share/man/man1/csg_sphericalorder.1.gz
share/man/man1/csg_stat.1.gz
share/man/man1/csg_traj_force.1.gz
share/man/man1/votca_compare.1.gz
share/man/man1/votca_help2doc.1.gz
share/man/man1/votca_property.1.gz
share/man/man1/xtp_autogen_mapping.1.gz
share/man/man1/xtp_basisset.1.gz
share/man/man1/xtp_map.1.gz
share/man/man1/xtp_modify_jobfile.1.gz
share/man/man1/xtp_parallel.1.gz
share/man/man1/xtp_qmmm2qm.1.gz
share/man/man1/xtp_run.1.gz
share/man/man1/xtp_tools.1.gz
share/man/man1/xtp_update_mapfile.1.gz
share/man/man7/votca-csg.7.gz
share/man/man7/votca-tools.7.gz
%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt
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%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/run.sh
%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/settings.xml
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%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/svd.py
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%%DATADIR%%/csg-tutorials/README.rst
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%%DATADIR%%/csg-tutorials/hexane/atomistic/Extract_Energies.sh
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%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_924_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_925_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_926_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_927_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_928_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_929_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_92_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_930_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_931_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_932_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_933_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_934_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_935_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_936_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_937_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_938_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_939_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_93_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_940_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_941_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_942_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_943_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_944_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_945_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_946_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_947_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_948_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_949_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_94_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_950_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_951_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_952_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_953_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_954_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_955_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_956_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_957_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_958_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_959_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_95_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_960_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_961_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_962_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_963_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_964_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_965_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_966_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_967_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_968_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_969_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_96_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_970_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_971_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_972_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_973_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_974_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_975_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_976_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_977_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_978_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_979_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_97_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_980_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_981_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_982_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_983_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_984_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_985_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_986_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_987_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_988_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_989_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_98_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_990_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_991_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_992_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_993_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_994_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_995_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_996_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_997_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_998_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_999_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_99_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_9_n2s1.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/log2mps.xml
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/molpol.xml
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/polar.xml
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.pc_chelpg
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.vpot
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/thiophene_h-pol.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/thiophene_h.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_e.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_h.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_n.mps
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.engrad
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.opt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.trj
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.xyz
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/Reorg_summary.csv
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/electron/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/neutral/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/eGEO/system.xyz
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/hole/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/neutral/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/hGEO/system.xyz
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/electron/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/hole/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/neutral/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/nGEO/system.xyz
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.engrad
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.opt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.trj
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system.xyz
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/electrom_opt/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.engrad
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.gbw
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.inp
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.log
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.opt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.prop
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.trj
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system.xyz
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/hole_opt/system_property.txt
%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_e.xyz
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%%DATADIR%%/xtp/ecps/ecp.xml
%%DATADIR%%/xtp/xml/apdft.xml
%%DATADIR%%/xtp/xml/bsecoupling.xml
%%DATADIR%%/xtp/xml/coupling.xml
%%DATADIR%%/xtp/xml/densityanalysis.xml
%%DATADIR%%/xtp/xml/dftcoupling.xml
%%DATADIR%%/xtp/xml/dftgwbse.xml
%%DATADIR%%/xtp/xml/dftpackage.xml
%%DATADIR%%/xtp/xml/eanalyze.xml
%%DATADIR%%/xtp/xml/einternal.xml
%%DATADIR%%/xtp/xml/eqm.xml
%%DATADIR%%/xtp/xml/esp2multipole.xml
%%DATADIR%%/xtp/xml/excitoncoupling.xml
%%DATADIR%%/xtp/xml/gencube.xml
%%DATADIR%%/xtp/xml/gpu_benchmark.xml
%%DATADIR%%/xtp/xml/gwbse.xml
%%DATADIR%%/xtp/xml/ianalyze.xml
%%DATADIR%%/xtp/xml/iexcitoncl.xml
%%DATADIR%%/xtp/xml/iqm.xml
%%DATADIR%%/xtp/xml/kmclifetime.xml
%%DATADIR%%/xtp/xml/kmcmultiple.xml
%%DATADIR%%/xtp/xml/log2mps.xml
%%DATADIR%%/xtp/xml/mapchecker.xml
%%DATADIR%%/xtp/xml/mol2orb.xml
%%DATADIR%%/xtp/xml/molpol.xml
%%DATADIR%%/xtp/xml/neighborlist.xml
%%DATADIR%%/xtp/xml/orb2fchk.xml
%%DATADIR%%/xtp/xml/orb2mol.xml
%%DATADIR%%/xtp/xml/partialcharges.xml
%%DATADIR%%/xtp/xml/polar.xml
%%DATADIR%%/xtp/xml/qmmm.xml
%%DATADIR%%/xtp/xml/region.xml
%%DATADIR%%/xtp/xml/spectrum.xml
%%DATADIR%%/xtp/xml/statetracker.xml
%%DATADIR%%/xtp/xml/subpackages/bsecoupling.xml
%%DATADIR%%/xtp/xml/subpackages/dftcoupling.xml
%%DATADIR%%/xtp/xml/subpackages/dftpackage.xml
%%DATADIR%%/xtp/xml/subpackages/esp2multipole.xml
%%DATADIR%%/xtp/xml/subpackages/gwbse.xml
%%DATADIR%%/xtp/xml/subpackages/polar.xml
%%DATADIR%%/xtp/xml/subpackages/region.xml
%%DATADIR%%/xtp/xml/subpackages/statetracker.xml
%%DATADIR%%/xtp/xml/vaverage.xml