science/votca: Update 1.6 -> 1.6.1

Reported by:	portscout

4 files changed, 82 insertions, 63 deletions

diff --git a/science/votca/Makefile b/science/votca/Makefile
index 39ccb8a3a54b..df2398625b52 100644
--- a/science/votca/Makefile
+++ b/science/votca/Makefile
@@ -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 pkgconfig python:run \
 		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>
diff --git a/science/votca/distinfo b/science/votca/distinfo
index bacf4e1d7c3d..4469b2016576 100644
--- a/science/votca/distinfo
+++ b/science/votca/distinfo
@@ -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
diff --git a/science/votca/files/patch-csg-manual_manual.tex b/science/votca/files/patch-csg-manual_manual.tex
new file mode 100644
index 000000000000..22e8e9b1aca6
--- /dev/null
+++ b/science/votca/files/patch-csg-manual_manual.tex
@@ -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
diff --git a/science/votca/pkg-plist b/science/votca/pkg-plist
index d1801c52fa4f..0bf81fb91d00 100644
--- a/science/votca/pkg-plist
+++ b/science/votca/pkg-plist
@@ -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