diff options
Diffstat (limited to 'science/votca/pkg-plist')
-rw-r--r-- | science/votca/pkg-plist | 137 |
1 files changed, 84 insertions, 53 deletions
diff --git a/science/votca/pkg-plist b/science/votca/pkg-plist index 732bc06c16a3..f2ed02ea6f28 100644 --- a/science/votca/pkg-plist +++ b/science/votca/pkg-plist @@ -23,10 +23,14 @@ 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_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 @@ -74,6 +78,7 @@ 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 @@ -110,6 +115,7 @@ 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 @@ -128,6 +134,7 @@ 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 @@ -190,7 +197,6 @@ include/votca/xtp/gyration.h include/votca/xtp/hist.h include/votca/xtp/huffmantree.h include/votca/xtp/job.h -include/votca/xtp/jobapplication.h include/votca/xtp/jobcalculator.h include/votca/xtp/jobcalculatorfactory.h include/votca/xtp/jobtopology.h @@ -235,11 +241,8 @@ include/votca/xtp/rpa.h include/votca/xtp/segid.h include/votca/xtp/segment.h include/votca/xtp/segmentmapper.h -include/votca/xtp/settings.h include/votca/xtp/sigma_base.h -include/votca/xtp/sigma_cda.h -include/votca/xtp/sigma_exact.h -include/votca/xtp/sigma_ppm.h +include/votca/xtp/sigmafactory.h include/votca/xtp/sphere_lebedev_rule.h include/votca/xtp/stateapplication.h include/votca/xtp/statefilter_base.h @@ -302,10 +305,14 @@ man/man1/csg_traj_force.1.gz man/man1/votca_compare.1.gz man/man1/votca_help2doc.1.gz man/man1/votca_property.1.gz +man/man1/xtp_autogen_mapping.1.gz +man/man1/xtp_basisset.1.gz man/man1/xtp_map.1.gz man/man1/xtp_parallel.1.gz +man/man1/xtp_qmmm2qm.1.gz man/man1/xtp_run.1.gz man/man1/xtp_tools.1.gz +man/man1/xtp_update_mapfile.1.gz man/man7/votca-csg.7.gz man/man7/votca-tools.7.gz %%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt @@ -606,6 +613,13 @@ man/man7/votca-tools.7.gz %%DATADIR%%/csg-tutorials/spce/force_matching/fmatch.xml %%DATADIR%%/csg-tutorials/spce/force_matching/run.sh %%DATADIR%%/csg-tutorials/spce/force_matching/water.xml +%%DATADIR%%/csg-tutorials/spce/hncgn/CG-CG.dist.tgt +%%DATADIR%%/csg-tutorials/spce/hncgn/conf.gro +%%DATADIR%%/csg-tutorials/spce/hncgn/grompp.mdp +%%DATADIR%%/csg-tutorials/spce/hncgn/index.ndx +%%DATADIR%%/csg-tutorials/spce/hncgn/settings.xml +%%DATADIR%%/csg-tutorials/spce/hncgn/table.xvg +%%DATADIR%%/csg-tutorials/spce/hncgn/topol.top %%DATADIR%%/csg-tutorials/spce/ibi/CG-CG.dist.tgt %%DATADIR%%/csg-tutorials/spce/ibi/Extract_Energies.sh %%DATADIR%%/csg-tutorials/spce/ibi/conf.gro @@ -832,6 +846,7 @@ man/man7/votca-tools.7.gz %%DATADIR%%/scripts/inverse/functions_dlpoly.sh %%DATADIR%%/scripts/inverse/functions_genericsim.sh %%DATADIR%%/scripts/inverse/functions_gromacs.sh +%%DATADIR%%/scripts/inverse/iie.py %%DATADIR%%/scripts/inverse/imc_stat_generic.sh %%DATADIR%%/scripts/inverse/initialize_step_generic.sh %%DATADIR%%/scripts/inverse/initialize_step_genericsim.sh @@ -862,9 +877,11 @@ man/man7/votca-tools.7.gz %%DATADIR%%/scripts/inverse/postadd_overwrite.sh %%DATADIR%%/scripts/inverse/postadd_plot.sh %%DATADIR%%/scripts/inverse/postadd_shift.sh +%%DATADIR%%/scripts/inverse/postadd_smooth_at_cut_off.sh %%DATADIR%%/scripts/inverse/postupd_addlj.sh %%DATADIR%%/scripts/inverse/postupd_cibi_correction.sh %%DATADIR%%/scripts/inverse/postupd_extrapolate.sh +%%DATADIR%%/scripts/inverse/postupd_ibi.sh %%DATADIR%%/scripts/inverse/postupd_kbibi_correction.sh %%DATADIR%%/scripts/inverse/postupd_pressure.sh %%DATADIR%%/scripts/inverse/postupd_scale.sh @@ -881,6 +898,7 @@ man/man7/votca-tools.7.gz %%DATADIR%%/scripts/inverse/pre_update_re.sh %%DATADIR%%/scripts/inverse/prepare_generic.sh %%DATADIR%%/scripts/inverse/prepare_generic_single.sh +%%DATADIR%%/scripts/inverse/prepare_iie.sh %%DATADIR%%/scripts/inverse/prepare_imc.sh %%DATADIR%%/scripts/inverse/prepare_optimizer.sh %%DATADIR%%/scripts/inverse/prepare_optimizer_single.sh @@ -905,6 +923,7 @@ man/man7/votca-tools.7.gz %%DATADIR%%/scripts/inverse/table_linearop.pl %%DATADIR%%/scripts/inverse/table_scale.pl %%DATADIR%%/scripts/inverse/table_smooth.pl +%%DATADIR%%/scripts/inverse/table_smooth_at_cut_off.py %%DATADIR%%/scripts/inverse/table_switch_border.pl %%DATADIR%%/scripts/inverse/table_to_tab.pl %%DATADIR%%/scripts/inverse/table_to_xvg.pl @@ -913,6 +932,7 @@ man/man7/votca-tools.7.gz %%DATADIR%%/scripts/inverse/update_ibi.sh %%DATADIR%%/scripts/inverse/update_ibi_pot.pl %%DATADIR%%/scripts/inverse/update_ibi_single.sh +%%DATADIR%%/scripts/inverse/update_iie.sh %%DATADIR%%/scripts/inverse/update_imc.sh %%DATADIR%%/scripts/inverse/update_imc_single.sh %%DATADIR%%/scripts/inverse/update_optimizer.sh @@ -927,7 +947,6 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp-tutorials/GROMACS/KMC_Methane/GROMACS_KMC.ipynb %%DATADIR%%/xtp-tutorials/GROMACS/KMC_Methane/change_energy.py %%DATADIR%%/xtp-tutorials/GROMACS/KMC_Methane/lifetimes.xml -%%DATADIR%%/xtp-tutorials/GROMACS/KMC_Methane/xml_editor.py %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MD_FILES/conf.gro %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MD_FILES/topol.tpr %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_e.mps @@ -937,10 +956,11 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_s1.mps %%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/methane.xyz %%DATADIR%%/xtp-tutorials/GROMACS/Methane/QMMM_GROMACS.ipynb +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/eqm.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/iqm.xml %%DATADIR%%/xtp-tutorials/GROMACS/Methane/qmmm.xml %%DATADIR%%/xtp-tutorials/GROMACS/Methane/qmmm_mm.xml %%DATADIR%%/xtp-tutorials/GROMACS/Methane/system.xml -%%DATADIR%%/xtp-tutorials/GROMACS/Methane/xml_editor.py %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/LAMMPS_KMC.ipynb %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in @@ -1989,7 +2009,6 @@ man/man7/votca-tools.7.gz %%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/OPTIONFILES/qmmm_mm.xml %%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 @@ -2061,14 +2080,9 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_n.xyz %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/eqm.jobs %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/iqm.jobs -%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/plot_couplings.gp -%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/plot_siteenergies.gp -%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/xtp_kmc_makemovie_traj.py %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/qmmm_mm_jobs.xml -%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/run.sh %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/state.hdf5 %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/system.xml -%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/xml_editor.py %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init @@ -2186,26 +2200,22 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_h.xyz %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_n.xyz %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/QMMM_LAMMPS.ipynb -%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/plotting_scripts/make_spectrum.sh -%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/plotting_scripts/qmmm_spectra.py -%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/plotting_scripts/spectra.gp +%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/eqm.xml +%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/iqm.xml %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/qmmm.jobs %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/qmmm.xml %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/qmmm_mm.xml %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/system.xml -%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/xml_editor.py %%DATADIR%%/xtp-tutorials/LICENSE.rst %%DATADIR%%/xtp-tutorials/README.rst %%DATADIR%%/xtp-tutorials/clean_notebooks.sh -%%DATADIR%%/xtp-tutorials/python_tools/xml_editor.py %%DATADIR%%/xtp-tutorials/share/doc/XTP-TUTORIAL.rst %%DATADIR%%/xtp-tutorials/share/doc/help.rst %%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/DFTGWBSE_ENERGY.ipynb +%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/dftgwbse2.xml %%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/methane.xyz -%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/xml_editor.py %%DATADIR%%/xtp-tutorials/tools/dftgwbse_CO_geoopt/CO.xyz %%DATADIR%%/xtp-tutorials/tools/dftgwbse_CO_geoopt/DFTGWBSE_OPTIMIZATION.ipynb -%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CO_geoopt/xml_editor.py %%DATADIR%%/xtp/basis_sets/3-21G.xml %%DATADIR%%/xtp/basis_sets/6-311++G(2p,2d).xml %%DATADIR%%/xtp/basis_sets/6-311++G.xml @@ -2263,40 +2273,45 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp/basis_sets/ubecppol.xml %%DATADIR%%/xtp/basis_sets/ubecppoldiff.xml %%DATADIR%%/xtp/basis_sets/ubecppoldiff_s.xml -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/acetamide.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/acetone.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/benzoquinone.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/formaldehyde.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/formamide.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/imidazole.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/naphthalene.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrazine.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridazine.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridine.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrimidine.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/nucleobases/adenine.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/nucleobases/cytosine.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/nucleobases/thymine.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/nucleobases/uracil.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz -%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz -%%DATADIR%%/xtp/benchmark/dftgwbse.xml -%%DATADIR%%/xtp/benchmark/gwbse.xml +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Anthracene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Benzene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Decacene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Heptacene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Hexacene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Naphthalene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Nonacene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Octacene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Pentacene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Tetracene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetamide.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetone.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/benzoquinone.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formaldehyde.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formamide.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/imidazole.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/naphthalene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrazine.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridazine.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridine.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrimidine.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/adenine.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/cytosine.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/thymine.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/uracil.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz +%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz %%DATADIR%%/xtp/benchmark/xtp_benchmark -%%DATADIR%%/xtp/benchmark/xtpdft.xml -%%DATADIR%%/xtp/data/orca_functional_names.xml -%%DATADIR%%/xtp/data/qmpackage_defaults.xml %%DATADIR%%/xtp/ecps/CRENBL_ECP.xml %%DATADIR%%/xtp/ecps/ECP2SDF.xml %%DATADIR%%/xtp/ecps/SBKJC_ECP.xml @@ -2304,14 +2319,19 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp/ecps/def2-ecp.xml %%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/gwbse.xml %%DATADIR%%/xtp/xml/ianalyze.xml %%DATADIR%%/xtp/xml/iexcitoncl.xml %%DATADIR%%/xtp/xml/iqm.xml @@ -2325,6 +2345,17 @@ man/man7/votca-tools.7.gz %%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 |