Date: Wed, 24 Jun 2020 02:07:29 +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: r540011 - in head/science/votca: . files Message-ID: <202006240207.05O27TW2005817@repo.freebsd.org>
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Author: yuri Date: Wed Jun 24 02:07:28 2020 New Revision: 540011 URL: https://svnweb.freebsd.org/changeset/ports/540011 Log: science/votca: Update 1.6 -> 1.6.1 Reported by: portscout Added: head/science/votca/files/ head/science/votca/files/patch-csg-manual_manual.tex (contents, props changed) Modified: head/science/votca/Makefile head/science/votca/distinfo head/science/votca/pkg-plist Modified: head/science/votca/Makefile ============================================================================== --- head/science/votca/Makefile Wed Jun 24 01:52:52 2020 (r540010) +++ head/science/votca/Makefile Wed Jun 24 02:07:28 2020 (r540011) @@ -2,8 +2,7 @@ PORTNAME= votca DISTVERSIONPREFIX= v -DISTVERSION= 1.6 -PORTREVISION= 1 +DISTVERSION= 1.6.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -13,6 +12,7 @@ LICENSE= APACHE20 BROKEN_i386= undefined reference to `__atomic_load' +BUILD_DEPENDS= bash:shells/bash RUN_DEPENDS= bash:shells/bash LIB_DEPENDS= libboost_program_options.so:devel/boost-libs \ libexpat.so:textproc/expat2 \ @@ -25,18 +25,30 @@ USES= cmake compiler:c++14-lang eigen:3 perl5 pkgconf shebangfix SHEBANG_GLOB= *.sh *.pl *.py SHEBANG_FILES= csg/scripts/csg_call.in csg/scripts/csg_inverse.in tools/scripts/votca_compare.in \ - xtp/scripts/xtp_update_mapfile.in xtp/scripts/xtp_basisset.in xtp/scripts/xtp_makeauxbasis.in xtp/share/benchmark/xtp_benchmark.in + xtp/scripts/xtp_update_mapfile.in xtp/scripts/xtp_basisset.in xtp/scripts/xtp_makeauxbasis.in xtp/share/benchmark/xtp_benchmark.in \ + csg-manual/scripts/tex2eps USE_GITHUB= yes USE_LDCONFIG= yes GH_TUPLE= \ - votca:tools:c34ee0244cd2e6c8772ce239b3045294d911736d:votca_tools/tools \ - votca:csg:6bb24ff260c87d1cf1b89d91dc12901eb462d974:votca_csg/csg \ - votca:csgapps:a26503c0aaa10b024a59180d15dde9c7e11256a4:votca_csgapps/csgapps \ - votca:xtp:24260506ccb4de0e82add46ab1cd43b9e8130807:votca_xtp/xtp \ - votca:csg-tutorials:dd8df99ce7548e2ad7c819fcd8e617946d532493:votca_csg_tutorials/csg-tutorials \ - votca:csg-manual:85fbc7e8a7469db31eb3597f9c651d51a4ef5d2b:votca_csg_manual/csg-manual \ - votca:xtp-tutorials:a7a608b5752db59f6d94482ff5ace36e7faa21aa:votca_xtp_tutorials/xtp-tutorials + 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 \ CMAKE_ON= BUILD_XTP + +OPTIONS_DEFINE= APPS DOCS +OPTIONS_DEFAULT= APPS +OPTIONS_SUB= yes + +APPS_DESC= Build applications +APPS_CMAKE_BOOL= BUILD_CSGAPPS + +DOCS_CMAKE_BOOL= BUILD_CSG_MANUAL +DOCS_BUILD_DEPENDS= txt2tags:textproc/txt2tags +DOCS_USE= TEX=latex,dvipsk:build .include <bsd.port.mk> Modified: head/science/votca/distinfo ============================================================================== --- head/science/votca/distinfo Wed Jun 24 01:52:52 2020 (r540010) +++ head/science/votca/distinfo Wed Jun 24 02:07:28 2020 (r540011) @@ -1,17 +1,17 @@ -TIMESTAMP = 1588623192 -SHA256 (votca-votca-v1.6_GH0.tar.gz) = c67e02cc1d03a2d110ac998be8a1d2311887cde436d23a52b1727af0a0af52a5 -SIZE (votca-votca-v1.6_GH0.tar.gz) = 22481 -SHA256 (votca-tools-c34ee0244cd2e6c8772ce239b3045294d911736d_GH0.tar.gz) = 5c4fca0890a31debadde5fea322917be81a8e3bbcbfd3a1cc9af10d5e95a2fa4 -SIZE (votca-tools-c34ee0244cd2e6c8772ce239b3045294d911736d_GH0.tar.gz) = 112254 -SHA256 (votca-csg-6bb24ff260c87d1cf1b89d91dc12901eb462d974_GH0.tar.gz) = d95bc71c450cc22a1e2a9df1ec8ec3497c16852844a7bf6e4bbdf69a1fab924d -SIZE (votca-csg-6bb24ff260c87d1cf1b89d91dc12901eb462d974_GH0.tar.gz) = 467684 -SHA256 (votca-csgapps-a26503c0aaa10b024a59180d15dde9c7e11256a4_GH0.tar.gz) = 1bcacc350bd59582030f561967174cbbda9b48f10a66d342243fa047bbb91748 -SIZE (votca-csgapps-a26503c0aaa10b024a59180d15dde9c7e11256a4_GH0.tar.gz) = 20219 -SHA256 (votca-xtp-24260506ccb4de0e82add46ab1cd43b9e8130807_GH0.tar.gz) = 37a56c08b1a6ed3d316c169251dae58530728393f88d6111cc170da36317a5bc -SIZE (votca-xtp-24260506ccb4de0e82add46ab1cd43b9e8130807_GH0.tar.gz) = 1373747 -SHA256 (votca-csg-tutorials-dd8df99ce7548e2ad7c819fcd8e617946d532493_GH0.tar.gz) = 1b77b73c7c6e3c00b785ea55f9b1d5ae8b6469e191e0e9b8f7e637d9cfd4ce5b -SIZE (votca-csg-tutorials-dd8df99ce7548e2ad7c819fcd8e617946d532493_GH0.tar.gz) = 5947296 -SHA256 (votca-csg-manual-85fbc7e8a7469db31eb3597f9c651d51a4ef5d2b_GH0.tar.gz) = f2e18f5e92c1626fbae015ec68257854fadc7a07bff51782b1c0b9066ddc346c -SIZE (votca-csg-manual-85fbc7e8a7469db31eb3597f9c651d51a4ef5d2b_GH0.tar.gz) = 3575781 -SHA256 (votca-xtp-tutorials-a7a608b5752db59f6d94482ff5ace36e7faa21aa_GH0.tar.gz) = 45c5c56e6cce336cfd23c584fbe9e9bd1b14831f92e533c536425c1a57d1cbd2 -SIZE (votca-xtp-tutorials-a7a608b5752db59f6d94482ff5ace36e7faa21aa_GH0.tar.gz) = 46194748 +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 Added: head/science/votca/files/patch-csg-manual_manual.tex ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/votca/files/patch-csg-manual_manual.tex Wed Jun 24 02:07:28 2020 (r540011) @@ -0,0 +1,12 @@ +Source: https://patch-diff.githubusercontent.com/raw/votca/csg-manual/pull/30.patch + +--- csg-manual/manual.tex.orig 2020-06-24 01:26:11 UTC ++++ csg-manual/manual.tex +@@ -14,6 +14,7 @@ + \usepackage{listings,xcolor,courier} + %\usepackage{draftcopy} + \usepackage{longtable} ++\usepackage{booktabs} + \usepackage{paralist} + + \usepackage Modified: head/science/votca/pkg-plist ============================================================================== --- head/science/votca/pkg-plist Wed Jun 24 01:52:52 2020 (r540010) +++ head/science/votca/pkg-plist Wed Jun 24 02:07:28 2020 (r540011) @@ -5,15 +5,22 @@ 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_property bin/xtp_basisset @@ -245,7 +252,7 @@ include/votca/xtp/topology.h include/votca/xtp/trustregion.h include/votca/xtp/vc2index.h include/votca/xtp/version.h -include/votca/xtp/votca_config.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 @@ -265,14 +272,29 @@ lib/libvotca_tools.so lib/libvotca_tools.so.7 lib/libvotca_xtp.so lib/libvotca_xtp.so.7 +%%DOCS%%man/man1/csg_boltzmann.1.gz +%%DOCS%%man/man1/csg_call.1.gz +%%DOCS%%man/man1/csg_density.1.gz +%%DOCS%%man/man1/csg_dlptopol.1.gz +%%DOCS%%man/man1/csg_dump.1.gz +%%DOCS%%man/man1/csg_fmatch.1.gz +%%DOCS%%man/man1/csg_gmxtopol.1.gz +%%DOCS%%man/man1/csg_imc_solve.1.gz +%%DOCS%%man/man1/csg_inverse.1.gz +%%DOCS%%man/man1/csg_map.1.gz +%%DOCS%%man/man1/csg_property.1.gz +%%DOCS%%man/man1/csg_resample.1.gz +%%DOCS%%man/man1/csg_reupdate.1.gz +%%DOCS%%man/man1/csg_stat.1.gz man/man1/votca_property.1.gz man/man1/xtp_dump.1.gz man/man1/xtp_map.1.gz man/man1/xtp_parallel.1.gz man/man1/xtp_run.1.gz man/man1/xtp_tools.1.gz +%%DOCS%%man/man7/votca-csg.7.gz man/man7/votca-tools.7.gz -%%DATADIR%%/csg-tutorials/.travis.yml +%%PORTDOCS%%%%DOCSDIR%%/manual.pdf %%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt %%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ2.dist.tgt %%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ2-LJ2.dist.tgt @@ -889,7 +911,6 @@ man/man7/votca-tools.7.gz %%DATADIR%%/xml/csg_defaults.xml %%DATADIR%%/xml/mapping.xml %%DATADIR%%/xml/topol.xml -%%DATADIR%%/xtp-tutorials/.travis.yml %%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 @@ -901,28 +922,6 @@ man/man7/votca-tools.7.gz %%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.xml %%DATADIR%%/xtp-tutorials/GROMACS/Methane/run.sh @@ -1974,7 +1973,6 @@ 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/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 @@ -2222,15 +2220,19 @@ 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 @@ -2272,19 +2274,14 @@ 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/gwbse.xml -%%DATADIR%%/xtp/packages/gwbse_iqm_pair.xml -%%DATADIR%%/xtp/packages/orca_iqm_pair.xml -%%DATADIR%%/xtp/packages/polar.xml -%%DATADIR%%/xtp/packages/qmpackage_defaults.xml -%%DATADIR%%/xtp/packages/user_input.xml %%DATADIR%%/xtp/xml/apdft.xml %%DATADIR%%/xtp/xml/coupling.xml %%DATADIR%%/xtp/xml/densityanalysis.xml @@ -2296,7 +2293,6 @@ 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 @@ -2305,7 +2301,6 @@ 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
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