Date: Sat, 29 Aug 2020 18:44:12 +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: r546934 - in head/science/votca: . files Message-ID: <202008291844.07TIiCYZ040572@repo.freebsd.org>
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Author: yuri Date: Sat Aug 29 18:44:12 2020 New Revision: 546934 URL: https://svnweb.freebsd.org/changeset/ports/546934 Log: science/votca: Update 1.6.1 -> 1.6.2 Reported by: portscout Deleted: head/science/votca/files/ Modified: head/science/votca/Makefile head/science/votca/distinfo head/science/votca/pkg-plist Modified: head/science/votca/Makefile ============================================================================== --- head/science/votca/Makefile Sat Aug 29 18:15:01 2020 (r546933) +++ head/science/votca/Makefile Sat Aug 29 18:44:12 2020 (r546934) @@ -2,7 +2,7 @@ PORTNAME= votca DISTVERSIONPREFIX= v -DISTVERSION= 1.6.1 +DISTVERSION= 1.6.2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -30,13 +30,13 @@ SHEBANG_FILES= csg/scripts/csg_call.in csg/scripts/csg USE_GITHUB= yes USE_LDCONFIG= yes GH_TUPLE= \ - votca:tools:232b1300228f0ead9d1b28059b216b0dc3628e13:votca_tools/tools \ - votca:csg:8fc39bd2afdfc28da1d453e00df7ca69a6b29778:votca_csg/csg \ - votca:csgapps:cc763698019343dce934bcfe7442cfad7e2b50e8:votca_csgapps/csgapps \ - votca:xtp:760fc1f32fca869c1ca2760c03f26e554ca1e1a6:votca_xtp/xtp \ - votca:csg-tutorials:8b4ca1d8c932d747aad2aaa611db906745117f8b:votca_csg_tutorials/csg-tutorials \ - votca:csg-manual:5bd9339bc5a986071dbdacaf69698c1559b22972:votca_csg_manual/csg-manual \ - votca:xtp-tutorials:8c8255b0a830ed9d8a61855554afab430a667a8e:votca_xtp_tutorials/xtp-tutorials \ + 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 CMAKE_ON= BUILD_XTP Modified: head/science/votca/distinfo ============================================================================== --- head/science/votca/distinfo Sat Aug 29 18:15:01 2020 (r546933) +++ head/science/votca/distinfo Sat Aug 29 18:44:12 2020 (r546934) @@ -1,17 +1,17 @@ -TIMESTAMP = 1592945200 -SHA256 (votca-votca-v1.6.1_GH0.tar.gz) = 614e7f3de93c445ab9e76519679cfd1ecbcb686a49474785a084a9cc0e031620 -SIZE (votca-votca-v1.6.1_GH0.tar.gz) = 22457 -SHA256 (votca-tools-232b1300228f0ead9d1b28059b216b0dc3628e13_GH0.tar.gz) = d2280100ce61a59dd2c2fb3461c2c61f66a0f384d912b4a6873be0de2d57eaaa -SIZE (votca-tools-232b1300228f0ead9d1b28059b216b0dc3628e13_GH0.tar.gz) = 113466 -SHA256 (votca-csg-8fc39bd2afdfc28da1d453e00df7ca69a6b29778_GH0.tar.gz) = 2e3586f413992c8f62f462714624e028290f78a05b442bff3e30aa24c970e718 -SIZE (votca-csg-8fc39bd2afdfc28da1d453e00df7ca69a6b29778_GH0.tar.gz) = 477043 -SHA256 (votca-csgapps-cc763698019343dce934bcfe7442cfad7e2b50e8_GH0.tar.gz) = 3e733c0cb53372dbac952291d7f3b67b168cd7d117ac027c3a8d9584e67521bf -SIZE (votca-csgapps-cc763698019343dce934bcfe7442cfad7e2b50e8_GH0.tar.gz) = 19371 -SHA256 (votca-xtp-760fc1f32fca869c1ca2760c03f26e554ca1e1a6_GH0.tar.gz) = b525a54a37bc23b3a75276e82f839cd37e8fc90e3bbb9b9e3a4352344ef993a4 -SIZE (votca-xtp-760fc1f32fca869c1ca2760c03f26e554ca1e1a6_GH0.tar.gz) = 1457441 -SHA256 (votca-csg-tutorials-8b4ca1d8c932d747aad2aaa611db906745117f8b_GH0.tar.gz) = b55e28b29c2b40b7be6f24b5947752fde317816fcada3a4fe3ef93e878ddb676 -SIZE (votca-csg-tutorials-8b4ca1d8c932d747aad2aaa611db906745117f8b_GH0.tar.gz) = 5948169 -SHA256 (votca-csg-manual-5bd9339bc5a986071dbdacaf69698c1559b22972_GH0.tar.gz) = afda3f203994b61e3cb5214f12cf6880b11ab851697a466cc14202030670a415 -SIZE (votca-csg-manual-5bd9339bc5a986071dbdacaf69698c1559b22972_GH0.tar.gz) = 3573861 -SHA256 (votca-xtp-tutorials-8c8255b0a830ed9d8a61855554afab430a667a8e_GH0.tar.gz) = 9fb4a56bca401acce2c696cdd395897fd90d2be29da31df2ad60fd1f3159dc6d -SIZE (votca-xtp-tutorials-8c8255b0a830ed9d8a61855554afab430a667a8e_GH0.tar.gz) = 46198394 +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 Modified: head/science/votca/pkg-plist ============================================================================== --- head/science/votca/pkg-plist Sat Aug 29 18:15:01 2020 (r546933) +++ head/science/votca/pkg-plist Sat Aug 29 18:44:12 2020 (r546934) @@ -91,6 +91,7 @@ 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 @@ -127,7 +128,7 @@ include/votca/tools/tokenizer.h include/votca/tools/types.h include/votca/tools/unitconverter.h include/votca/tools/version.h -include/votca/tools/votca_config.h +include/votca/tools/votca_tools_config.h include/votca/xtp/ERIs.h include/votca/xtp/IndexParser.h include/votca/xtp/adiis.h @@ -207,6 +208,7 @@ 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 @@ -266,12 +268,16 @@ 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.7 +lib/libvotca_csg.so.2021 lib/libvotca_tools.so -lib/libvotca_tools.so.7 +lib/libvotca_tools.so.2021 lib/libvotca_xtp.so -lib/libvotca_xtp.so.7 +lib/libvotca_xtp.so.2021 %%DOCS%%man/man1/csg_boltzmann.1.gz %%DOCS%%man/man1/csg_call.1.gz %%DOCS%%man/man1/csg_density.1.gz @@ -307,8 +313,8 @@ 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 -%%DATADIR%%/csg-tutorials/guide/README.md +%%DATADIR%%/csg-tutorials/README.rst +%%DATADIR%%/csg-tutorials/guide/README.rst %%DATADIR%%/csg-tutorials/hexane/atomistic/Extract_Energies.sh %%DATADIR%%/csg-tutorials/hexane/atomistic/boltzmann_cmds %%DATADIR%%/csg-tutorials/hexane/atomistic/conf.gro @@ -911,9 +917,10 @@ 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/run.sh +%%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 @@ -921,11 +928,13 @@ 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/methane.xyz +%%DATADIR%%/xtp-tutorials/GROMACS/Methane/QMMM_GROMACS.ipynb %%DATADIR%%/xtp-tutorials/GROMACS/Methane/qmmm.xml -%%DATADIR%%/xtp-tutorials/GROMACS/Methane/run.sh +%%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 %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init @@ -2052,6 +2061,7 @@ 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 @@ -2099,8 +2109,6 @@ 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 @@ -2170,21 +2178,28 @@ 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/run.sh +%%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/LICENSE -%%DATADIR%%/xtp-tutorials/README.md -%%DATADIR%%/xtp-tutorials/guide/HOW_TO_PREPARE_INPUTS.md -%%DATADIR%%/xtp-tutorials/guide/TUTORIAL.md +%%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/tools/dftgwbse_CH4/methane.xyz -%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/plot_spectrum.gp -%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/run.sh +%%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/run.sh +%%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
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