git: fae27f575deb - main - science/votca: Update 2021.1 -> 2021.2

Yuri Victorovich yuri at FreeBSD.org
Fri Sep 24 02:05:26 UTC 2021 

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=fae27f575deb8a4f41c2fb0679a1eb74a1704f7e

commit fae27f575deb8a4f41c2fb0679a1eb74a1704f7e
Author:     Yuri Victorovich <yuri at FreeBSD.org>
AuthorDate: 2021-09-24 01:55:47 +0000
Commit:     Yuri Victorovich <yuri at FreeBSD.org>
CommitDate: 2021-09-24 02:04:20 +0000

    science/votca: Update 2021.1 -> 2021.2
    
    Reported by:    portscout
---
 science/votca/Makefile  |  26 +++++----
 science/votca/distinfo  |  26 ++++-----
 science/votca/pkg-plist | 137 +++++++++++++++++++++++++++++-------------------
 3 files changed, 114 insertions(+), 75 deletions(-)

diff --git a/science/votca/Makefile b/science/votca/Makefile
index 3dce313fa40f..92e1518ae3da 100644
--- a/science/votca/Makefile
+++ b/science/votca/Makefile
@@ -1,6 +1,6 @@
 PORTNAME=	votca
 DISTVERSIONPREFIX=	v
-DISTVERSION=	2021.1
+DISTVERSION=	2021.2
 CATEGORIES=	science
 
 MAINTAINER=	yuri at FreeBSD.org
@@ -10,9 +10,12 @@ LICENSE=	APACHE20
 
 BROKEN_i386=	undefined reference to `__atomic_load'
 
+PY_DEPENDS=	${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}lxml>0:devel/py-lxml@${PY_FLAVOR} \
+		rdkit>0:science/rdkit
 BUILD_DEPENDS=	bash:shells/bash \
-		lmp:science/lammps
-RUN_DEPENDS=	bash:shells/bash
+		lmp:science/lammps \
+		${PY_DEPENDS}
 LIB_DEPENDS=	libboost_program_options.so:devel/boost-libs \
 		libecpint.so:science/libecpint \
 		libexpat.so:textproc/expat2 \
@@ -22,6 +25,10 @@ LIB_DEPENDS=	libboost_program_options.so:devel/boost-libs \
 		libint2.so:science/libint2 \
 		libsz.so:science/szip \
 		libxc.so:science/libxc
+RUN_DEPENDS=	bash:shells/bash \
+		${PYNUMPY} \
+		${PY_DEPENDS}
+TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
 
 USES=		cmake compiler:c++14-lang eigen:3 perl5 pkgconfig python:run \
 		shebangfix
@@ -29,11 +36,11 @@ USE_LDCONFIG=	yes
 
 USE_GITHUB=	yes
 GH_TUPLE=	\
-		votca:tools:6c83772:tools/tools \
-		votca:csg:253f1e5:csg/csg \
-		votca:xtp:9df5eb4:xtp/xtp \
-		votca:csg-tutorials:0bbe9db:csg_tutorials/csg-tutorials \
-		votca:xtp-tutorials:4e36006:xtp_tutorials/xtp-tutorials
+		votca:tools:9c102e0:tools/tools \
+		votca:csg:da5c1dc:csg/csg \
+		votca:xtp:2a31d70:xtp/xtp \
+		votca:csg-tutorials:2b7b657:csg_tutorials/csg-tutorials \
+		votca:xtp-tutorials:8576616:xtp_tutorials/xtp-tutorials
 
 SHEBANG_GLOB=	*.sh *.pl *.py
 SHEBANG_FILES=	csg/scripts/csg_call.in csg/scripts/csg_inverse.in \
@@ -42,6 +49,7 @@ SHEBANG_FILES=	csg/scripts/csg_call.in csg/scripts/csg_inverse.in \
 		xtp/scripts/xtp_qmmm2qm.in
 
 CMAKE_ON=	BUILD_XTP
+CMAKE_ARGS=	-DPython_EXECUTABLE=${PYTHON_CMD}
 
 OPTIONS_DEFINE=		APPS
 OPTIONS_DEFAULT=	APPS
@@ -50,7 +58,7 @@ OPTIONS_SUB=		yes
 APPS_DESC=		Build applications
 APPS_CMAKE_BOOL=	BUILD_CSGAPPS
 
-do-test:
+do-test: # 6 testscases are known to fail: https://github.com/votca/votca/issues/760
 	@cd ${BUILD_WRKSRC} && \
 		${SETENV} ${CONFIGURE_ENV} ${CMAKE_BIN} ${CMAKE_ARGS} -DENABLE_TESTING:BOOL=ON ${CMAKE_SOURCE_PATH} && \
 		${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \
diff --git a/science/votca/distinfo b/science/votca/distinfo
index d0245418f158..6d6aa53048de 100644
--- a/science/votca/distinfo
+++ b/science/votca/distinfo
@@ -1,13 +1,13 @@
-TIMESTAMP = 1626645948
-SHA256 (votca-votca-v2021.1_GH0.tar.gz) = 09b2a3cc7f06cf4dc70c33e2856b49455c3f5dae90191012342f8994800e3e3b
-SIZE (votca-votca-v2021.1_GH0.tar.gz) = 43583
-SHA256 (votca-tools-6c83772_GH0.tar.gz) = e07fe43baea7113cd92eb7a942f877976204075a968d69db81a55fec3e392891
-SIZE (votca-tools-6c83772_GH0.tar.gz) = 114796
-SHA256 (votca-csg-253f1e5_GH0.tar.gz) = 5395e0dcf088497fdfe8ac72e3544cda971b9398744a533eb61b4c073aab7f52
-SIZE (votca-csg-253f1e5_GH0.tar.gz) = 4301555
-SHA256 (votca-xtp-9df5eb4_GH0.tar.gz) = 15801909f517f401e616fbd37988f8ddcb786d9fd01fef86d1e4a6bc34f8da47
-SIZE (votca-xtp-9df5eb4_GH0.tar.gz) = 2249637
-SHA256 (votca-csg-tutorials-0bbe9db_GH0.tar.gz) = 6e4457f9b6741c443ff0b004c8c6b1eea4f8a83cfdc71d5a755597ae80c9de24
-SIZE (votca-csg-tutorials-0bbe9db_GH0.tar.gz) = 5945729
-SHA256 (votca-xtp-tutorials-4e36006_GH0.tar.gz) = 81ad6fe78c7ff3601ad5f6c570dc0369dd418f24d1e4db262239802c985cca78
-SIZE (votca-xtp-tutorials-4e36006_GH0.tar.gz) = 46207064
+TIMESTAMP = 1632432084
+SHA256 (votca-votca-v2021.2_GH0.tar.gz) = a6f453e33db511131301c39d4d52ec83a6f1f2b5fecc7a1c982e74579288cc13
+SIZE (votca-votca-v2021.2_GH0.tar.gz) = 43580
+SHA256 (votca-tools-9c102e0_GH0.tar.gz) = 56bca822b17c1480949092b029e56f85a42a3538efed82267f86817f22a466d5
+SIZE (votca-tools-9c102e0_GH0.tar.gz) = 118104
+SHA256 (votca-csg-da5c1dc_GH0.tar.gz) = 5cbd83be727c0667b41059305003d17e63c9988ffea50053f26b29454aa66c11
+SIZE (votca-csg-da5c1dc_GH0.tar.gz) = 4321436
+SHA256 (votca-xtp-2a31d70_GH0.tar.gz) = 3fc4847b13ed7de3481338597381aac4b0b4ce403b32397dd29f7dcac02c7d74
+SIZE (votca-xtp-2a31d70_GH0.tar.gz) = 2249718
+SHA256 (votca-csg-tutorials-2b7b657_GH0.tar.gz) = 07445122641bd00d44099cd32f4dc5162115f48f3e79bf405e536d346ac68d0a
+SIZE (votca-csg-tutorials-2b7b657_GH0.tar.gz) = 5986504
+SHA256 (votca-xtp-tutorials-8576616_GH0.tar.gz) = b9126b21c08c2fbede1edfc2da926aa319475cecd101f36f2522fad8bdc9c046
+SIZE (votca-xtp-tutorials-8576616_GH0.tar.gz) = 46192744
diff --git a/science/votca/pkg-plist b/science/votca/pkg-plist
index 732bc06c16a3..f2ed02ea6f28 100644
--- a/science/votca/pkg-plist
+++ b/science/votca/pkg-plist
@@ -23,10 +23,14 @@ bin/csg_traj_force
 bin/votca_compare
 bin/votca_help2doc
 bin/votca_property
+bin/xtp_autogen_mapping
+bin/xtp_basisset
 bin/xtp_map
 bin/xtp_parallel
+bin/xtp_qmmm2qm
 bin/xtp_run
 bin/xtp_tools
+bin/xtp_update_mapfile
 include/votca/csg/basebead.h
 include/votca/csg/bead.h
 include/votca/csg/beadlist.h
@@ -74,6 +78,7 @@ include/votca/csg/units.h
 include/votca/csg/version.h
 include/votca/csg/xyzreader.h
 include/votca/csg/xyzwriter.h
+include/votca/tools/NDimVector.h
 include/votca/tools/akimaspline.h
 include/votca/tools/application.h
 include/votca/tools/average.h
@@ -110,6 +115,7 @@ include/votca/tools/linspline.h
 include/votca/tools/mutex.h
 include/votca/tools/name.h
 include/votca/tools/objectfactory.h
+include/votca/tools/optionshandler.h
 include/votca/tools/property.h
 include/votca/tools/propertyiomanipulator.h
 include/votca/tools/random.h
@@ -128,6 +134,7 @@ include/votca/tools/votca_tools_config.h
 include/votca/xtp/ERIs.h
 include/votca/xtp/GaussianQuadratureBase.h
 include/votca/xtp/ImaginaryAxisIntegration.h
+include/votca/xtp/IncrementalFockBuilder.h
 include/votca/xtp/IndexParser.h
 include/votca/xtp/adiis.h
 include/votca/xtp/adiis_costfunction.h
@@ -190,7 +197,6 @@ include/votca/xtp/gyration.h
 include/votca/xtp/hist.h
 include/votca/xtp/huffmantree.h
 include/votca/xtp/job.h
-include/votca/xtp/jobapplication.h
 include/votca/xtp/jobcalculator.h
 include/votca/xtp/jobcalculatorfactory.h
 include/votca/xtp/jobtopology.h
@@ -235,11 +241,8 @@ 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_cda.h
-include/votca/xtp/sigma_exact.h
-include/votca/xtp/sigma_ppm.h
+include/votca/xtp/sigmafactory.h
 include/votca/xtp/sphere_lebedev_rule.h
 include/votca/xtp/stateapplication.h
 include/votca/xtp/statefilter_base.h
@@ -302,10 +305,14 @@ man/man1/csg_traj_force.1.gz
 man/man1/votca_compare.1.gz
 man/man1/votca_help2doc.1.gz
 man/man1/votca_property.1.gz
+man/man1/xtp_autogen_mapping.1.gz
+man/man1/xtp_basisset.1.gz
 man/man1/xtp_map.1.gz
 man/man1/xtp_parallel.1.gz
+man/man1/xtp_qmmm2qm.1.gz
 man/man1/xtp_run.1.gz
 man/man1/xtp_tools.1.gz
+man/man1/xtp_update_mapfile.1.gz
 man/man7/votca-csg.7.gz
 man/man7/votca-tools.7.gz
 %%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt
@@ -606,6 +613,13 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/csg-tutorials/spce/force_matching/fmatch.xml
 %%DATADIR%%/csg-tutorials/spce/force_matching/run.sh
 %%DATADIR%%/csg-tutorials/spce/force_matching/water.xml
+%%DATADIR%%/csg-tutorials/spce/hncgn/CG-CG.dist.tgt
+%%DATADIR%%/csg-tutorials/spce/hncgn/conf.gro
+%%DATADIR%%/csg-tutorials/spce/hncgn/grompp.mdp
+%%DATADIR%%/csg-tutorials/spce/hncgn/index.ndx
+%%DATADIR%%/csg-tutorials/spce/hncgn/settings.xml
+%%DATADIR%%/csg-tutorials/spce/hncgn/table.xvg
+%%DATADIR%%/csg-tutorials/spce/hncgn/topol.top
 %%DATADIR%%/csg-tutorials/spce/ibi/CG-CG.dist.tgt
 %%DATADIR%%/csg-tutorials/spce/ibi/Extract_Energies.sh
 %%DATADIR%%/csg-tutorials/spce/ibi/conf.gro
@@ -832,6 +846,7 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/scripts/inverse/functions_dlpoly.sh
 %%DATADIR%%/scripts/inverse/functions_genericsim.sh
 %%DATADIR%%/scripts/inverse/functions_gromacs.sh
+%%DATADIR%%/scripts/inverse/iie.py
 %%DATADIR%%/scripts/inverse/imc_stat_generic.sh
 %%DATADIR%%/scripts/inverse/initialize_step_generic.sh
 %%DATADIR%%/scripts/inverse/initialize_step_genericsim.sh
@@ -862,9 +877,11 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/scripts/inverse/postadd_overwrite.sh
 %%DATADIR%%/scripts/inverse/postadd_plot.sh
 %%DATADIR%%/scripts/inverse/postadd_shift.sh
+%%DATADIR%%/scripts/inverse/postadd_smooth_at_cut_off.sh
 %%DATADIR%%/scripts/inverse/postupd_addlj.sh
 %%DATADIR%%/scripts/inverse/postupd_cibi_correction.sh
 %%DATADIR%%/scripts/inverse/postupd_extrapolate.sh
+%%DATADIR%%/scripts/inverse/postupd_ibi.sh
 %%DATADIR%%/scripts/inverse/postupd_kbibi_correction.sh
 %%DATADIR%%/scripts/inverse/postupd_pressure.sh
 %%DATADIR%%/scripts/inverse/postupd_scale.sh
@@ -881,6 +898,7 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/scripts/inverse/pre_update_re.sh
 %%DATADIR%%/scripts/inverse/prepare_generic.sh
 %%DATADIR%%/scripts/inverse/prepare_generic_single.sh
+%%DATADIR%%/scripts/inverse/prepare_iie.sh
 %%DATADIR%%/scripts/inverse/prepare_imc.sh
 %%DATADIR%%/scripts/inverse/prepare_optimizer.sh
 %%DATADIR%%/scripts/inverse/prepare_optimizer_single.sh
@@ -905,6 +923,7 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/scripts/inverse/table_linearop.pl
 %%DATADIR%%/scripts/inverse/table_scale.pl
 %%DATADIR%%/scripts/inverse/table_smooth.pl
+%%DATADIR%%/scripts/inverse/table_smooth_at_cut_off.py
 %%DATADIR%%/scripts/inverse/table_switch_border.pl
 %%DATADIR%%/scripts/inverse/table_to_tab.pl
 %%DATADIR%%/scripts/inverse/table_to_xvg.pl
@@ -913,6 +932,7 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/scripts/inverse/update_ibi.sh
 %%DATADIR%%/scripts/inverse/update_ibi_pot.pl
 %%DATADIR%%/scripts/inverse/update_ibi_single.sh
+%%DATADIR%%/scripts/inverse/update_iie.sh
 %%DATADIR%%/scripts/inverse/update_imc.sh
 %%DATADIR%%/scripts/inverse/update_imc_single.sh
 %%DATADIR%%/scripts/inverse/update_optimizer.sh
@@ -927,7 +947,6 @@ man/man7/votca-tools.7.gz
 %%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/Methane/MD_FILES/conf.gro
 %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MD_FILES/topol.tpr
 %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_e.mps
@@ -937,10 +956,11 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_s1.mps
 %%DATADIR%%/xtp-tutorials/GROMACS/Methane/QC_FILES/methane.xyz
 %%DATADIR%%/xtp-tutorials/GROMACS/Methane/QMMM_GROMACS.ipynb
+%%DATADIR%%/xtp-tutorials/GROMACS/Methane/eqm.xml
+%%DATADIR%%/xtp-tutorials/GROMACS/Methane/iqm.xml
 %%DATADIR%%/xtp-tutorials/GROMACS/Methane/qmmm.xml
 %%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
@@ -1989,7 +2009,6 @@ 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/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
 %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/GS_opt/system.inp
@@ -2061,14 +2080,9 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_n.xyz
 %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/eqm.jobs
 %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/iqm.jobs
-%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/plot_couplings.gp
-%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/plot_siteenergies.gp
-%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/xtp_kmc_makemovie_traj.py
 %%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/qmmm_mm_jobs.xml
-%%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
@@ -2186,26 +2200,22 @@ man/man7/votca-tools.7.gz
 %%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/eqm.xml
+%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/iqm.xml
 %%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/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/python_tools/xml_editor.py
 %%DATADIR%%/xtp-tutorials/share/doc/XTP-TUTORIAL.rst
 %%DATADIR%%/xtp-tutorials/share/doc/help.rst
 %%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/DFTGWBSE_ENERGY.ipynb
+%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/dftgwbse2.xml
 %%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/methane.xyz
-%%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/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
@@ -2263,40 +2273,45 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/xtp/basis_sets/ubecppol.xml
 %%DATADIR%%/xtp/basis_sets/ubecppoldiff.xml
 %%DATADIR%%/xtp/basis_sets/ubecppoldiff_s.xml
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/acetamide.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/acetone.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/benzoquinone.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/formaldehyde.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/formamide.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/imidazole.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/naphthalene.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrazine.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridazine.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridine.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrimidine.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/nucleobases/adenine.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/nucleobases/cytosine.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/nucleobases/thymine.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/nucleobases/uracil.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz
-%%DATADIR%%/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz
-%%DATADIR%%/xtp/benchmark/dftgwbse.xml
-%%DATADIR%%/xtp/benchmark/gwbse.xml
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Anthracene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Benzene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Decacene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Heptacene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Hexacene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Naphthalene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Nonacene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Octacene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Pentacene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Tetracene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetamide.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetone.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/benzoquinone.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formaldehyde.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formamide.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/imidazole.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/naphthalene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrazine.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridazine.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridine.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrimidine.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/adenine.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/cytosine.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/thymine.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/uracil.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz
+%%DATADIR%%/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz
 %%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
@@ -2304,14 +2319,19 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/xtp/ecps/def2-ecp.xml
 %%DATADIR%%/xtp/ecps/ecp.xml
 %%DATADIR%%/xtp/xml/apdft.xml
+%%DATADIR%%/xtp/xml/bsecoupling.xml
 %%DATADIR%%/xtp/xml/coupling.xml
 %%DATADIR%%/xtp/xml/densityanalysis.xml
+%%DATADIR%%/xtp/xml/dftcoupling.xml
 %%DATADIR%%/xtp/xml/dftgwbse.xml
+%%DATADIR%%/xtp/xml/dftpackage.xml
 %%DATADIR%%/xtp/xml/eanalyze.xml
 %%DATADIR%%/xtp/xml/einternal.xml
 %%DATADIR%%/xtp/xml/eqm.xml
+%%DATADIR%%/xtp/xml/esp2multipole.xml
 %%DATADIR%%/xtp/xml/excitoncoupling.xml
 %%DATADIR%%/xtp/xml/gencube.xml
+%%DATADIR%%/xtp/xml/gwbse.xml
 %%DATADIR%%/xtp/xml/ianalyze.xml
 %%DATADIR%%/xtp/xml/iexcitoncl.xml
 %%DATADIR%%/xtp/xml/iqm.xml
@@ -2325,6 +2345,17 @@ man/man7/votca-tools.7.gz
 %%DATADIR%%/xtp/xml/orb2fchk.xml
 %%DATADIR%%/xtp/xml/orb2mol.xml
 %%DATADIR%%/xtp/xml/partialcharges.xml
+%%DATADIR%%/xtp/xml/polar.xml
 %%DATADIR%%/xtp/xml/qmmm.xml
+%%DATADIR%%/xtp/xml/region.xml
 %%DATADIR%%/xtp/xml/spectrum.xml
+%%DATADIR%%/xtp/xml/statetracker.xml
+%%DATADIR%%/xtp/xml/subpackages/bsecoupling.xml
+%%DATADIR%%/xtp/xml/subpackages/dftcoupling.xml
+%%DATADIR%%/xtp/xml/subpackages/dftpackage.xml
+%%DATADIR%%/xtp/xml/subpackages/esp2multipole.xml
+%%DATADIR%%/xtp/xml/subpackages/gwbse.xml
+%%DATADIR%%/xtp/xml/subpackages/polar.xml
+%%DATADIR%%/xtp/xml/subpackages/region.xml
+%%DATADIR%%/xtp/xml/subpackages/statetracker.xml
 %%DATADIR%%/xtp/xml/vaverage.xml

More information about the dev-commits-ports-main mailing list