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science/votca: Update 1.6.2 -> 1.6.3

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This commit is contained in:
Yuri Victorovich 2020-12-18 05:40:58 +00:00
parent 727dabbc94
commit 878e1f5817
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=558351
3 changed files with 87 additions and 76 deletions
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21
science/votca/Makefile
View File

@ -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_inverse.in tools/scripts/
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

34
science/votca/distinfo
View File

@ -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

108
science/votca/pkg-plist
View File

@ -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
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