Date: Fri, 18 Dec 2020 05:40:58 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r558351 - head/science/votca Message-ID: <202012180540.0BI5ewfi045464@repo.freebsd.org>
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Author: yuri Date: Fri Dec 18 05:40:58 2020 New Revision: 558351 URL: https://svnweb.freebsd.org/changeset/ports/558351 Log: science/votca: Update 1.6.2 -> 1.6.3 Modified: head/science/votca/Makefile head/science/votca/distinfo head/science/votca/pkg-plist Modified: head/science/votca/Makefile ============================================================================== --- head/science/votca/Makefile Fri Dec 18 05:40:05 2020 (r558350) +++ head/science/votca/Makefile Fri Dec 18 05:40:58 2020 (r558351) @@ -2,8 +2,7 @@ PORTNAME= votca DISTVERSIONPREFIX= v -DISTVERSION= 1.6.2 -PORTREVISION= 1 +DISTVERSION= 1.6.3 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -13,11 +12,13 @@ LICENSE= APACHE20 BROKEN_i386= undefined reference to `__atomic_load' -BUILD_DEPENDS= bash:shells/bash +BUILD_DEPENDS= bash:shells/bash \ + lmp:science/lammps RUN_DEPENDS= bash:shells/bash LIB_DEPENDS= libboost_program_options.so:devel/boost-libs \ libexpat.so:textproc/expat2 \ libfftw3.so:math/fftw3 \ + libgromacs_d.so:science/gromacs \ libhdf5.so:science/hdf5 \ libsz.so:science/szip \ libxc.so:science/libxc @@ -31,13 +32,13 @@ SHEBANG_FILES= csg/scripts/csg_call.in csg/scripts/csg USE_GITHUB= yes USE_LDCONFIG= yes GH_TUPLE= \ - votca:tools:0713d822e102b91658acedfc8cf53820acf003ca:votca_tools/tools \ - votca:csg:500e70ec26bdadc7ef7cb75af04e7832360a4e1c:votca_csg/csg \ - votca:csgapps:d1dcc87d475a8139d83da9875802c7a76da6361b:votca_csgapps/csgapps \ - votca:xtp:44fd19f597c03b4fa1fe182ef7402279323a6345:votca_xtp/xtp \ - votca:csg-tutorials:6930697a93d66cadbc14c894d43578fb8e215681:votca_csg_tutorials/csg-tutorials \ - votca:csg-manual:7ecc26766963346fe628716b9ec5376d93d1e1ff:votca_csg_manual/csg-manual \ - votca:xtp-tutorials:86499725fffc7c356fef811f7860f996d56a5548:votca_xtp_tutorials/xtp-tutorials + votca:csg:efaa34c7f148c85493a3d15bf8cc800918d7111f:votca_csg/csg \ + votca:csg-manual:16d27d55248fe7d2f3d78dcb2483f723ba3e38fe:votca_csg_manual/csg-manual \ + votca:csg-tutorials:6819ffd5735cd253d55beffe1be61f0d49e6dd5e:votca_csg_tutorials/csg-tutorials \ + votca:csgapps:4e40d2b92a5d33db2d750efa1dacdf1d502e7447:votca_csgapps/csgapps \ + votca:tools:377b8487df371862de793dfe38287f4ce1cbafb8:votca_tools/tools \ + votca:xtp:5879ed8d006471d37cc0b19dcbb557eac60cf898:votca_xtp/xtp \ + votca:xtp-tutorials:b4b25d570fef22b8806e2efb2fdcc844ad8acb7e:votca_xtp_tutorials/xtp-tutorials CMAKE_ON= BUILD_XTP Modified: head/science/votca/distinfo ============================================================================== --- head/science/votca/distinfo Fri Dec 18 05:40:05 2020 (r558350) +++ head/science/votca/distinfo Fri Dec 18 05:40:58 2020 (r558351) @@ -1,17 +1,17 @@ -TIMESTAMP = 1598717797 -SHA256 (votca-votca-v1.6.2_GH0.tar.gz) = 6f28878044a6c2fc77d07eacad18284246f9d0c0b7db590a1babcd0e57945ea7 -SIZE (votca-votca-v1.6.2_GH0.tar.gz) = 23744 -SHA256 (votca-tools-0713d822e102b91658acedfc8cf53820acf003ca_GH0.tar.gz) = ce7e136d883d5f0aae0ca45bfe0ad954f7da2592f8e77e2404ce2c2a3e0ba22e -SIZE (votca-tools-0713d822e102b91658acedfc8cf53820acf003ca_GH0.tar.gz) = 114012 -SHA256 (votca-csg-500e70ec26bdadc7ef7cb75af04e7832360a4e1c_GH0.tar.gz) = 0915e543d2228efd38bccde320cd9d4365856c8b9b44dc47b64f961c986e5211 -SIZE (votca-csg-500e70ec26bdadc7ef7cb75af04e7832360a4e1c_GH0.tar.gz) = 523075 -SHA256 (votca-csgapps-d1dcc87d475a8139d83da9875802c7a76da6361b_GH0.tar.gz) = 322d5fa09354d22fe2634da54a783f6ea70829f007451e02d9b506255835f360 -SIZE (votca-csgapps-d1dcc87d475a8139d83da9875802c7a76da6361b_GH0.tar.gz) = 17735 -SHA256 (votca-xtp-44fd19f597c03b4fa1fe182ef7402279323a6345_GH0.tar.gz) = d3fff1ee9660ca5be36e66f10888ebb09cb57433575d8e6a0adb13e01d665bef -SIZE (votca-xtp-44fd19f597c03b4fa1fe182ef7402279323a6345_GH0.tar.gz) = 1505671 -SHA256 (votca-csg-tutorials-6930697a93d66cadbc14c894d43578fb8e215681_GH0.tar.gz) = a16e56fa62ab0e03527e493017b0e9132e428492b65d986917f3a9d32c6e206e -SIZE (votca-csg-tutorials-6930697a93d66cadbc14c894d43578fb8e215681_GH0.tar.gz) = 5946834 -SHA256 (votca-csg-manual-7ecc26766963346fe628716b9ec5376d93d1e1ff_GH0.tar.gz) = 251e21e17e80ede3c93dcb9050d17b8bc12aa7ab49a23311e66aa6e791e28916 -SIZE (votca-csg-manual-7ecc26766963346fe628716b9ec5376d93d1e1ff_GH0.tar.gz) = 3574595 -SHA256 (votca-xtp-tutorials-86499725fffc7c356fef811f7860f996d56a5548_GH0.tar.gz) = 12f4d0b663ca33bc0c9dd1687b6374a7c17ae79cea1cd1a9ecd6110e83a8ce60 -SIZE (votca-xtp-tutorials-86499725fffc7c356fef811f7860f996d56a5548_GH0.tar.gz) = 46202977 +TIMESTAMP = 1608264233 +SHA256 (votca-votca-v1.6.3_GH0.tar.gz) = 26edb3590ae77cc5f7ed49126189825ed091014c2645c4cb7db535359e4c38e5 +SIZE (votca-votca-v1.6.3_GH0.tar.gz) = 23898 +SHA256 (votca-csg-efaa34c7f148c85493a3d15bf8cc800918d7111f_GH0.tar.gz) = 71f791ed5177b56bd2857ac1a64ddab4b1342558e8ad3ac60203e7f2746f3698 +SIZE (votca-csg-efaa34c7f148c85493a3d15bf8cc800918d7111f_GH0.tar.gz) = 523385 +SHA256 (votca-csg-manual-16d27d55248fe7d2f3d78dcb2483f723ba3e38fe_GH0.tar.gz) = 50ee82b378f2663693e70eb6a0f19fb5629ea40afc24399f66384f3830b2fdfc +SIZE (votca-csg-manual-16d27d55248fe7d2f3d78dcb2483f723ba3e38fe_GH0.tar.gz) = 3574272 +SHA256 (votca-csg-tutorials-6819ffd5735cd253d55beffe1be61f0d49e6dd5e_GH0.tar.gz) = 127b70810e8264729b730a729811a66b5603eb25df4de25c17a9ff2439a5357d +SIZE (votca-csg-tutorials-6819ffd5735cd253d55beffe1be61f0d49e6dd5e_GH0.tar.gz) = 5946873 +SHA256 (votca-csgapps-4e40d2b92a5d33db2d750efa1dacdf1d502e7447_GH0.tar.gz) = ccbc18a48161b75ba9c918f3f846db4d45b057a065e9171341e479513361c998 +SIZE (votca-csgapps-4e40d2b92a5d33db2d750efa1dacdf1d502e7447_GH0.tar.gz) = 19603 +SHA256 (votca-tools-377b8487df371862de793dfe38287f4ce1cbafb8_GH0.tar.gz) = f71c4587d321024f7b3954b87bce73230717378edff1d8bb9c31606c24d8718d +SIZE (votca-tools-377b8487df371862de793dfe38287f4ce1cbafb8_GH0.tar.gz) = 109914 +SHA256 (votca-xtp-5879ed8d006471d37cc0b19dcbb557eac60cf898_GH0.tar.gz) = 1e7cc6b8eacd00fccd5303cfc655727b559857f8f672ae74258aff95197d5f85 +SIZE (votca-xtp-5879ed8d006471d37cc0b19dcbb557eac60cf898_GH0.tar.gz) = 1406530 +SHA256 (votca-xtp-tutorials-b4b25d570fef22b8806e2efb2fdcc844ad8acb7e_GH0.tar.gz) = 81b8c8c06b43497ce2c188b861c22179eb89716c1cf9ab8cd584ed945dcf6361 +SIZE (votca-xtp-tutorials-b4b25d570fef22b8806e2efb2fdcc844ad8acb7e_GH0.tar.gz) = 46194733 Modified: head/science/votca/pkg-plist ============================================================================== --- head/science/votca/pkg-plist Fri Dec 18 05:40:05 2020 (r558350) +++ head/science/votca/pkg-plist Fri Dec 18 05:40:58 2020 (r558351) @@ -41,6 +41,7 @@ include/votca/csg/beadpair.h include/votca/csg/beadstructure.h include/votca/csg/beadstructurealgorithms.h include/votca/csg/beadtriple.h +include/votca/csg/beadtype.h include/votca/csg/boundarycondition.h include/votca/csg/cgengine.h include/votca/csg/cgmoleculedef.h @@ -68,13 +69,13 @@ include/votca/csg/potentialfunctionlj126.h include/votca/csg/potentialfunctionljg.h include/votca/csg/residue.h include/votca/csg/topology.h +include/votca/csg/topologyitem.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 @@ -91,7 +92,6 @@ 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 @@ -128,13 +128,12 @@ 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/tools/votca_config.h include/votca/xtp/ERIs.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/aomatrix3d.h @@ -208,7 +207,6 @@ include/votca/xtp/nbo.h include/votca/xtp/newton_rapson.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 @@ -236,7 +234,6 @@ 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_exact.h include/votca/xtp/sigma_ppm.h @@ -254,7 +251,7 @@ 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/votca_config.h include/votca/xtp/vxc_functionals.h include/votca/xtp/vxc_grid.h include/votca/xtp/vxc_potential.h @@ -263,21 +260,16 @@ 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.2021 +lib/libvotca_csg.so.6 lib/libvotca_tools.so -lib/libvotca_tools.so.2021 +lib/libvotca_tools.so.6 lib/libvotca_xtp.so -lib/libvotca_xtp.so.2021 +lib/libvotca_xtp.so.6 %%DOCS%%man/man1/csg_boltzmann.1.gz %%DOCS%%man/man1/csg_call.1.gz %%DOCS%%man/man1/csg_density.1.gz @@ -313,8 +305,8 @@ man/man7/votca-tools.7.gz %%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/svd.py %%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/table.xvg %%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/topol.top -%%DATADIR%%/csg-tutorials/README.rst -%%DATADIR%%/csg-tutorials/guide/README.rst +%%DATADIR%%/csg-tutorials/README +%%DATADIR%%/csg-tutorials/guide/README.md %%DATADIR%%/csg-tutorials/hexane/atomistic/Extract_Energies.sh %%DATADIR%%/csg-tutorials/hexane/atomistic/boltzmann_cmds %%DATADIR%%/csg-tutorials/hexane/atomistic/conf.gro @@ -917,10 +909,9 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xml/csg_defaults.xml %%DATADIR%%/xml/mapping.xml %%DATADIR%%/xml/topol.xml -%%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/KMC_Methane/run.sh %%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 @@ -928,13 +919,32 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_n.mps %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_n2s1.mps %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_s1.mps +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/OPTIONFILES/qmmm_mm.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/.ls +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/neutral/system.com +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/log2mps.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/molpol.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/output.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/system.com +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/system.com +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/.ls +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/neutral/system.com +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/log2mps.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/molpol.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/output.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/system.com +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/system.com +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/anion/system.com +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/cation/system.com +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/log2mps.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/log2mps.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/molpol.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/output.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/system.com +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/system.com %%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/methane.xyz -%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QMMM_GROMACS.ipynb -%%DATADIR%%/xtp-tutorials/GROMACS/Methane/qmmm.xml -%%DATADIR%%/xtp-tutorials/GROMACS/Methane/qmmm_mm.xml +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/run.sh %%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 %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init @@ -1982,6 +1992,7 @@ 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/mapchecker.xml %%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 @@ -2061,7 +2072,6 @@ man/man7/votca-tools.7.gz %%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 @@ -2109,6 +2119,8 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/thiophene_e.mps %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/thiophene_h.mps %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/thiophene_n.mps +%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/OPTIONFILES/qmmm.xml +%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/OPTIONFILES/qmmm_mm.xml %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.engrad %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.gbw %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.inp @@ -2178,28 +2190,21 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_e.xyz %%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/qmmm.jobs -%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/qmmm.xml -%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/qmmm_mm.xml +%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/run.sh %%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/guide/HOW_TO_PREPARE_INPUTS.rst -%%DATADIR%%/xtp-tutorials/guide/TUTORIAL.rst -%%DATADIR%%/xtp-tutorials/python_tools/xml_editor.py -%%DATADIR%%/xtp-tutorials/share/doc/XTP-TUTORIAL.rst -%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/DFTGWBSE_ENERGY.ipynb +%%DATADIR%%/xtp-tutorials/LICENSE +%%DATADIR%%/xtp-tutorials/README.md +%%DATADIR%%/xtp-tutorials/guide/HOW_TO_PREPARE_INPUTS.md +%%DATADIR%%/xtp-tutorials/guide/TUTORIAL.md %%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/methane.xyz -%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/xml_editor.py +%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/plot_spectrum.gp +%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/run.sh %%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-tutorials/tools/dftgwbse_CO_geoopt/run.sh %%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 @@ -2235,19 +2240,15 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp/basis_sets/cc-pvdz.xml %%DATADIR%%/xtp/basis_sets/cc-pvqz.xml %%DATADIR%%/xtp/basis_sets/cc-pvtz.xml -%%DATADIR%%/xtp/basis_sets/def2-qzvp-ecp.xml %%DATADIR%%/xtp/basis_sets/def2-qzvp.xml %%DATADIR%%/xtp/basis_sets/def2-qzvpd.xml -%%DATADIR%%/xtp/basis_sets/def2-qzvpp-ecp.xml %%DATADIR%%/xtp/basis_sets/def2-qzvpp.xml %%DATADIR%%/xtp/basis_sets/def2-qzvppd.xml %%DATADIR%%/xtp/basis_sets/def2-sv(p).xml %%DATADIR%%/xtp/basis_sets/def2-svp.xml %%DATADIR%%/xtp/basis_sets/def2-svpd.xml -%%DATADIR%%/xtp/basis_sets/def2-tzvp-ecp.xml %%DATADIR%%/xtp/basis_sets/def2-tzvp.xml %%DATADIR%%/xtp/basis_sets/def2-tzvpd.xml -%%DATADIR%%/xtp/basis_sets/def2-tzvpp-ecp.xml %%DATADIR%%/xtp/basis_sets/def2-tzvpp.xml %%DATADIR%%/xtp/basis_sets/def2-tzvppd.xml %%DATADIR%%/xtp/basis_sets/optaux-aug-cc-pvdz.xml @@ -2289,17 +2290,24 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp/benchmark/gwbse.xml %%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 %%DATADIR%%/xtp/ecps/corelevels.xml -%%DATADIR%%/xtp/ecps/def2-ecp.xml %%DATADIR%%/xtp/ecps/ecp.xml +%%DATADIR%%/xtp/packages/bsecoupling.xml +%%DATADIR%%/xtp/packages/esp2multipole.xml +%%DATADIR%%/xtp/packages/gaussian.xml +%%DATADIR%%/xtp/packages/gaussian_iqm_pair.xml +%%DATADIR%%/xtp/packages/gwbse.xml +%%DATADIR%%/xtp/packages/gwbse_iqm_pair.xml +%%DATADIR%%/xtp/packages/nwchem.xml +%%DATADIR%%/xtp/packages/orca.xml +%%DATADIR%%/xtp/packages/orca_iqm_pair.xml +%%DATADIR%%/xtp/packages/polar.xml +%%DATADIR%%/xtp/packages/xtpdft.xml %%DATADIR%%/xtp/xml/apdft.xml %%DATADIR%%/xtp/xml/coupling.xml -%%DATADIR%%/xtp/xml/densityanalysis.xml %%DATADIR%%/xtp/xml/dftgwbse.xml %%DATADIR%%/xtp/xml/eanalyze.xml %%DATADIR%%/xtp/xml/einternal.xml @@ -2308,6 +2316,7 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp/xml/gencube.xml %%DATADIR%%/xtp/xml/ianalyze.xml %%DATADIR%%/xtp/xml/iexcitoncl.xml +%%DATADIR%%/xtp/xml/iimport.xml %%DATADIR%%/xtp/xml/iqm.xml %%DATADIR%%/xtp/xml/kmclifetime.xml %%DATADIR%%/xtp/xml/kmcmultiple.xml @@ -2316,8 +2325,9 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xtp/xml/mapchecker.xml %%DATADIR%%/xtp/xml/molpol.xml %%DATADIR%%/xtp/xml/neighborlist.xml +%%DATADIR%%/xtp/xml/options.xml %%DATADIR%%/xtp/xml/partialcharges.xml %%DATADIR%%/xtp/xml/qmmm.xml -%%DATADIR%%/xtp/xml/qmsandbox.xml +%%DATADIR%%/xtp/xml/sandbox.xml %%DATADIR%%/xtp/xml/spectrum.xml %%DATADIR%%/xtp/xml/vaverage.xml
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