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Date:      Tue, 5 May 2020 05:13:52 +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: r534024 - head/science/votca
Message-ID:  <202005050513.0455DqGW089195@repo.freebsd.org>

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Author: yuri
Date: Tue May  5 05:13:52 2020
New Revision: 534024
URL: https://svnweb.freebsd.org/changeset/ports/534024

Log:
  science/votca: Enable the XTP library

Modified:
  head/science/votca/Makefile
  head/science/votca/pkg-plist

Modified: head/science/votca/Makefile
==============================================================================
--- head/science/votca/Makefile	Tue May  5 03:58:10 2020	(r534023)
+++ head/science/votca/Makefile	Tue May  5 05:13:52 2020	(r534024)
@@ -3,6 +3,7 @@
 PORTNAME=	votca
 DISTVERSIONPREFIX=	v
 DISTVERSION=	1.6
+PORTREVISION=	1
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
@@ -15,11 +16,13 @@ LIB_DEPENDS=	libboost_program_options.so:devel/boost-l
 		libexpat.so:textproc/expat2 \
 		libfftw3.so:math/fftw3 \
 		libhdf5.so:science/hdf5 \
-		libsz.so:science/szip
+		libsz.so:science/szip \
+		libxc.so:science/libxc
 
 USES=		cmake 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
+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
 USE_GITHUB=	yes
 USE_LDCONFIG=	yes
 GH_TUPLE=	\
@@ -30,5 +33,7 @@ GH_TUPLE=	\
 		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
+
+CMAKE_ON=	BUILD_XTP
 
 .include <bsd.port.mk>

Modified: head/science/votca/pkg-plist
==============================================================================
--- head/science/votca/pkg-plist	Tue May  5 03:58:10 2020	(r534023)
+++ head/science/votca/pkg-plist	Tue May  5 05:13:52 2020	(r534024)
@@ -16,6 +16,14 @@ bin/csg_reupdate
 bin/csg_stat
 bin/votca_compare
 bin/votca_property
+bin/xtp_basisset
+bin/xtp_dump
+bin/xtp_makeauxbasis
+bin/xtp_map
+bin/xtp_parallel
+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
@@ -113,6 +121,135 @@ include/votca/tools/types.h
 include/votca/tools/unitconverter.h
 include/votca/tools/version.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
+include/votca/xtp/aopotential.h
+include/votca/xtp/aoshell.h
+include/votca/xtp/aotransform.h
+include/votca/xtp/atom.h
+include/votca/xtp/atomcontainer.h
+include/votca/xtp/basisset.h
+include/votca/xtp/bfgs-trm.h
+include/votca/xtp/bse.h
+include/votca/xtp/bse_operator.h
+include/votca/xtp/bse_population.h
+include/votca/xtp/bsecoupling.h
+include/votca/xtp/bseoperator_btda.h
+include/votca/xtp/calculatorfactory.h
+include/votca/xtp/chargecarrier.h
+include/votca/xtp/checkpoint.h
+include/votca/xtp/checkpoint_utils.h
+include/votca/xtp/checkpointreader.h
+include/votca/xtp/checkpointtable.h
+include/votca/xtp/checkpointwriter.h
+include/votca/xtp/classicalsegment.h
+include/votca/xtp/convergenceacc.h
+include/votca/xtp/couplingbase.h
+include/votca/xtp/cubefile_writer.h
+include/votca/xtp/cudamatrix.h
+include/votca/xtp/cudapipeline.h
+include/votca/xtp/davidsonsolver.h
+include/votca/xtp/density_integration.h
+include/votca/xtp/dftcoupling.h
+include/votca/xtp/dftengine.h
+include/votca/xtp/diis.h
+include/votca/xtp/dipoledipoleinteraction.h
+include/votca/xtp/ecpaobasis.h
+include/votca/xtp/ecpaoshell.h
+include/votca/xtp/ecpbasisset.h
+include/votca/xtp/eeinteractor.h
+include/votca/xtp/eigen.h
+include/votca/xtp/energy_costfunction.h
+include/votca/xtp/energy_terms.h
+include/votca/xtp/esp2multipole.h
+include/votca/xtp/espfit.h
+include/votca/xtp/extractorfactory.h
+include/votca/xtp/filterfactory.h
+include/votca/xtp/forces.h
+include/votca/xtp/fourcenter.h
+include/votca/xtp/geometry_optimization.h
+include/votca/xtp/glink.h
+include/votca/xtp/gnode.h
+include/votca/xtp/grid.h
+include/votca/xtp/grid_containers.h
+include/votca/xtp/gridbox.h
+include/votca/xtp/gw.h
+include/votca/xtp/gwbse.h
+include/votca/xtp/gwbseengine.h
+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
+include/votca/xtp/kmccalculator.h
+include/votca/xtp/logger.h
+include/votca/xtp/matrixfreeoperator.h
+include/votca/xtp/md2qmengine.h
+include/votca/xtp/mmregion.h
+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/paircalculator.h
+include/votca/xtp/parallelxjobcalc.h
+include/votca/xtp/polarregion.h
+include/votca/xtp/polarsite.h
+include/votca/xtp/populationanalysis.h
+include/votca/xtp/ppm.h
+include/votca/xtp/progressobserver.h
+include/votca/xtp/qmatom.h
+include/votca/xtp/qmcalculator.h
+include/votca/xtp/qmfragment.h
+include/votca/xtp/qmmolecule.h
+include/votca/xtp/qmnblist.h
+include/votca/xtp/qmpackage.h
+include/votca/xtp/qmpackagefactory.h
+include/votca/xtp/qmpair.h
+include/votca/xtp/qmregion.h
+include/votca/xtp/qmstate.h
+include/votca/xtp/qmthread.h
+include/votca/xtp/qmtool.h
+include/votca/xtp/radial_euler_maclaurin_rule.h
+include/votca/xtp/rate_engine.h
+include/votca/xtp/region.h
+include/votca/xtp/regular_grid.h
+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
+include/votca/xtp/sphere_lebedev_rule.h
+include/votca/xtp/stateapplication.h
+include/votca/xtp/statefilter_base.h
+include/votca/xtp/statesaver.h
+include/votca/xtp/statetracker.h
+include/votca/xtp/staticregion.h
+include/votca/xtp/staticsite.h
+include/votca/xtp/symmetric_matrix.h
+include/votca/xtp/threecenter.h
+include/votca/xtp/toolfactory.h
+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/vxc_functionals.h
+include/votca/xtp/vxc_grid.h
+include/votca/xtp/vxc_potential.h
+include/votca/xtp/xtpapplication.h
 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
@@ -126,7 +263,14 @@ lib/libvotca_csg.so
 lib/libvotca_csg.so.7
 lib/libvotca_tools.so
 lib/libvotca_tools.so.7
+lib/libvotca_xtp.so
+lib/libvotca_xtp.so.7
 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
 man/man7/votca-tools.7.gz
 %%DATADIR%%/csg-tutorials/.travis.yml
 %%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt
@@ -745,3 +889,1425 @@ 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
+%%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
+%%DATADIR%%/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_h.mps
+%%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.xml
+%%DATADIR%%/xtp-tutorials/GROMACS/Methane/run.sh
+%%DATADIR%%/xtp-tutorials/GROMACS/Methane/system.xml
+%%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
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.output
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.run
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.settings
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/newfile.data
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/traj.dump
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/log2mps.xml
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/molpol.xml
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/polar.xml
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.gbw
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.inp
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.log
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.pc_chelpg
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.prop
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.vpot
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system_property.txt
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/thiophene_n-pol.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/thiophene_n.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/log2mps.xml
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/molpol.xml
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/polar.xml
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.gbw
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.inp
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.log
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.pc_chelpg
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.prop
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.vpot
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system_property.txt
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/thiophene_e-pol.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/thiophene_e.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_100_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_101_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_102_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_103_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_104_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_105_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_106_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_107_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_108_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_109_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_10_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_110_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_111_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_112_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_113_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_114_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_115_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_116_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_117_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_118_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_119_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_11_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_120_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_121_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_122_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_123_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_124_n2s1.mps
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+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_750_n2s1.mps
+%%DATADIR%%/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_751_n2s1.mps

*** DIFF OUTPUT TRUNCATED AT 1000 LINES ***



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