From fae27f575deb8a4f41c2fb0679a1eb74a1704f7e Mon Sep 17 00:00:00 2001 From: Yuri Victorovich Date: Thu, 23 Sep 2021 18:55:47 -0700 Subject: science/votca: Update 2021.1 -> 2021.2 Reported by: portscout --- science/votca/Makefile | 26 +++++---- science/votca/distinfo | 26 ++++----- science/votca/pkg-plist | 137 +++++++++++++++++++++++++++++------------------- 3 files changed, 114 insertions(+), 75 deletions(-) diff --git a/science/votca/Makefile b/science/votca/Makefile index 3dce313fa40f..92e1518ae3da 100644 --- a/science/votca/Makefile +++ b/science/votca/Makefile @@ -1,6 +1,6 @@ PORTNAME= votca DISTVERSIONPREFIX= v -DISTVERSION= 2021.1 +DISTVERSION= 2021.2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -10,9 +10,12 @@ LICENSE= APACHE20 BROKEN_i386= undefined reference to `__atomic_load' +PY_DEPENDS= ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}lxml>0:devel/py-lxml@${PY_FLAVOR} \ + rdkit>0:science/rdkit BUILD_DEPENDS= bash:shells/bash \ - lmp:science/lammps -RUN_DEPENDS= bash:shells/bash + lmp:science/lammps \ + ${PY_DEPENDS} LIB_DEPENDS= libboost_program_options.so:devel/boost-libs \ libecpint.so:science/libecpint \ libexpat.so:textproc/expat2 \ @@ -22,6 +25,10 @@ LIB_DEPENDS= libboost_program_options.so:devel/boost-libs \ libint2.so:science/libint2 \ libsz.so:science/szip \ libxc.so:science/libxc +RUN_DEPENDS= bash:shells/bash \ + ${PYNUMPY} \ + ${PY_DEPENDS} +TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} USES= cmake compiler:c++14-lang eigen:3 perl5 pkgconfig python:run \ shebangfix @@ -29,11 +36,11 @@ USE_LDCONFIG= yes USE_GITHUB= yes GH_TUPLE= \ - votca:tools:6c83772:tools/tools \ - votca:csg:253f1e5:csg/csg \ - votca:xtp:9df5eb4:xtp/xtp \ - votca:csg-tutorials:0bbe9db:csg_tutorials/csg-tutorials \ - votca:xtp-tutorials:4e36006:xtp_tutorials/xtp-tutorials + votca:tools:9c102e0:tools/tools \ + votca:csg:da5c1dc:csg/csg \ + votca:xtp:2a31d70:xtp/xtp \ + votca:csg-tutorials:2b7b657:csg_tutorials/csg-tutorials \ + votca:xtp-tutorials:8576616:xtp_tutorials/xtp-tutorials SHEBANG_GLOB= *.sh *.pl *.py SHEBANG_FILES= csg/scripts/csg_call.in csg/scripts/csg_inverse.in \ @@ -42,6 +49,7 @@ SHEBANG_FILES= csg/scripts/csg_call.in csg/scripts/csg_inverse.in \ xtp/scripts/xtp_qmmm2qm.in CMAKE_ON= BUILD_XTP +CMAKE_ARGS= -DPython_EXECUTABLE=${PYTHON_CMD} OPTIONS_DEFINE= APPS OPTIONS_DEFAULT= APPS @@ -50,7 +58,7 @@ OPTIONS_SUB= yes APPS_DESC= Build applications APPS_CMAKE_BOOL= BUILD_CSGAPPS -do-test: +do-test: # 6 testscases are known to fail: https://github.com/votca/votca/issues/760 @cd ${BUILD_WRKSRC} && \ ${SETENV} ${CONFIGURE_ENV} ${CMAKE_BIN} ${CMAKE_ARGS} -DENABLE_TESTING:BOOL=ON ${CMAKE_SOURCE_PATH} && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \ diff --git a/science/votca/distinfo b/science/votca/distinfo index d0245418f158..6d6aa53048de 100644 --- a/science/votca/distinfo +++ b/science/votca/distinfo @@ -1,13 +1,13 @@ -TIMESTAMP = 1626645948 -SHA256 (votca-votca-v2021.1_GH0.tar.gz) = 09b2a3cc7f06cf4dc70c33e2856b49455c3f5dae90191012342f8994800e3e3b -SIZE (votca-votca-v2021.1_GH0.tar.gz) = 43583 -SHA256 (votca-tools-6c83772_GH0.tar.gz) = e07fe43baea7113cd92eb7a942f877976204075a968d69db81a55fec3e392891 -SIZE (votca-tools-6c83772_GH0.tar.gz) = 114796 -SHA256 (votca-csg-253f1e5_GH0.tar.gz) = 5395e0dcf088497fdfe8ac72e3544cda971b9398744a533eb61b4c073aab7f52 -SIZE (votca-csg-253f1e5_GH0.tar.gz) = 4301555 -SHA256 (votca-xtp-9df5eb4_GH0.tar.gz) = 15801909f517f401e616fbd37988f8ddcb786d9fd01fef86d1e4a6bc34f8da47 -SIZE (votca-xtp-9df5eb4_GH0.tar.gz) = 2249637 -SHA256 (votca-csg-tutorials-0bbe9db_GH0.tar.gz) = 6e4457f9b6741c443ff0b004c8c6b1eea4f8a83cfdc71d5a755597ae80c9de24 -SIZE (votca-csg-tutorials-0bbe9db_GH0.tar.gz) = 5945729 -SHA256 (votca-xtp-tutorials-4e36006_GH0.tar.gz) = 81ad6fe78c7ff3601ad5f6c570dc0369dd418f24d1e4db262239802c985cca78 -SIZE (votca-xtp-tutorials-4e36006_GH0.tar.gz) = 46207064 +TIMESTAMP = 1632432084 +SHA256 (votca-votca-v2021.2_GH0.tar.gz) = a6f453e33db511131301c39d4d52ec83a6f1f2b5fecc7a1c982e74579288cc13 +SIZE (votca-votca-v2021.2_GH0.tar.gz) = 43580 +SHA256 (votca-tools-9c102e0_GH0.tar.gz) = 56bca822b17c1480949092b029e56f85a42a3538efed82267f86817f22a466d5 +SIZE (votca-tools-9c102e0_GH0.tar.gz) = 118104 +SHA256 (votca-csg-da5c1dc_GH0.tar.gz) = 5cbd83be727c0667b41059305003d17e63c9988ffea50053f26b29454aa66c11 +SIZE (votca-csg-da5c1dc_GH0.tar.gz) = 4321436 +SHA256 (votca-xtp-2a31d70_GH0.tar.gz) = 3fc4847b13ed7de3481338597381aac4b0b4ce403b32397dd29f7dcac02c7d74 +SIZE (votca-xtp-2a31d70_GH0.tar.gz) = 2249718 +SHA256 (votca-csg-tutorials-2b7b657_GH0.tar.gz) = 07445122641bd00d44099cd32f4dc5162115f48f3e79bf405e536d346ac68d0a +SIZE (votca-csg-tutorials-2b7b657_GH0.tar.gz) = 5986504 +SHA256 (votca-xtp-tutorials-8576616_GH0.tar.gz) = b9126b21c08c2fbede1edfc2da926aa319475cecd101f36f2522fad8bdc9c046 +SIZE (votca-xtp-tutorials-8576616_GH0.tar.gz) = 46192744 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 -- cgit v1.2.3