git: bd628760e026 - main - science/votca: Fix build by fixing plist
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Date: Thu, 14 Dec 2023 02:13:26 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=bd628760e02616c45e2e7b87723a2346656710fd
commit bd628760e02616c45e2e7b87723a2346656710fd
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2023-12-14 01:16:08 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2023-12-14 02:13:24 +0000
science/votca: Fix build by fixing plist
Reported by: fallout
---
science/votca/Makefile | 2 +-
science/votca/pkg-plist | 1265 ++++-------------------------------------------
2 files changed, 110 insertions(+), 1157 deletions(-)
diff --git a/science/votca/Makefile b/science/votca/Makefile
index b98dbd0c6243..39b8d6d06aaa 100644
--- a/science/votca/Makefile
+++ b/science/votca/Makefile
@@ -59,7 +59,7 @@ OPTIONS_DEFAULT= APPS
OPTIONS_SUB= yes
APPS_DESC= Build applications
-APPS_CMAKE_BOOL= BUILD_CSGAPPS
+APPS_CMAKE_BOOL= INSTALL_CSGAPPS
do-test: # several tests fail, see https://github.com/votca/votca/issues/1098
@cd ${BUILD_WRKSRC} && \
diff --git a/science/votca/pkg-plist b/science/votca/pkg-plist
index 6f8d2c36fecf..d617c07c9780 100644
--- a/science/votca/pkg-plist
+++ b/science/votca/pkg-plist
@@ -4,24 +4,22 @@ bin/csg_call
bin/csg_density
bin/csg_dlptopol
bin/csg_dump
-bin/csg_fluctuations
+%%APPS%%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
+%%APPS%%bin/csg_orientcorr
+%%APPS%%bin/csg_part_dist
+%%APPS%%bin/csg_partial_rdf
bin/csg_property
-bin/csg_radii
+%%APPS%%bin/csg_radii
bin/csg_resample
bin/csg_reupdate
-bin/csg_sphericalorder
+%%APPS%%bin/csg_sphericalorder
bin/csg_stat
-bin/csg_traj_force
-bin/votca_compare
-bin/votca_help2doc
+%%APPS%%bin/csg_traj_force
bin/votca_property
bin/xtp_autogen_mapping
bin/xtp_basisset
@@ -137,6 +135,7 @@ include/votca/xtp/GaussianQuadratureBase.h
include/votca/xtp/ImaginaryAxisIntegration.h
include/votca/xtp/IncrementalFockBuilder.h
include/votca/xtp/IndexParser.h
+include/votca/xtp/activedensitymatrix.h
include/votca/xtp/adiis.h
include/votca/xtp/adiis_costfunction.h
include/votca/xtp/amplitude_integration.h
@@ -178,15 +177,15 @@ include/votca/xtp/ecpaobasis.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/erdiabatization.h
include/votca/xtp/esp2multipole.h
include/votca/xtp/espfit.h
+include/votca/xtp/fcddiabatization.h
include/votca/xtp/filterfactory.h
-include/votca/xtp/forces.h
include/votca/xtp/gaussianwriter.h
-include/votca/xtp/geometry_optimization.h
include/votca/xtp/glink.h
+include/votca/xtp/gmhdiabatization.h
include/votca/xtp/gnode.h
include/votca/xtp/grid.h
include/votca/xtp/grid_containers.h
@@ -216,6 +215,7 @@ include/votca/xtp/orbitals.h
include/votca/xtp/orbreorder.h
include/votca/xtp/paircalculator.h
include/votca/xtp/parallelxjobcalc.h
+include/votca/xtp/pmlocalization.h
include/votca/xtp/polarregion.h
include/votca/xtp/polarsite.h
include/votca/xtp/populationanalysis.h
@@ -255,6 +255,7 @@ include/votca/xtp/symmetric_matrix.h
include/votca/xtp/threecenter.h
include/votca/xtp/toolfactory.h
include/votca/xtp/topology.h
+include/votca/xtp/transition_densities.h
include/votca/xtp/trustregion.h
include/votca/xtp/vc2index.h
include/votca/xtp/version.h
@@ -277,34 +278,32 @@ 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.2022
+lib/libvotca_csg.so.2023
lib/libvotca_tools.so
-lib/libvotca_tools.so.2022
+lib/libvotca_tools.so.2023
lib/libvotca_xtp.so
-lib/libvotca_xtp.so.2022
+lib/libvotca_xtp.so.2023
share/man/man1/csg_boltzmann.1.gz
share/man/man1/csg_call.1.gz
share/man/man1/csg_density.1.gz
share/man/man1/csg_dlptopol.1.gz
share/man/man1/csg_dump.1.gz
-share/man/man1/csg_fluctuations.1.gz
+%%APPS%%share/man/man1/csg_fluctuations.1.gz
share/man/man1/csg_fmatch.1.gz
share/man/man1/csg_gmxtopol.1.gz
share/man/man1/csg_imc_solve.1.gz
share/man/man1/csg_inverse.1.gz
share/man/man1/csg_map.1.gz
-share/man/man1/csg_orientcorr.1.gz
-share/man/man1/csg_part_dist.1.gz
-share/man/man1/csg_partial_rdf.1.gz
+%%APPS%%share/man/man1/csg_orientcorr.1.gz
+%%APPS%%share/man/man1/csg_part_dist.1.gz
+%%APPS%%share/man/man1/csg_partial_rdf.1.gz
share/man/man1/csg_property.1.gz
-share/man/man1/csg_radii.1.gz
+%%APPS%%share/man/man1/csg_radii.1.gz
share/man/man1/csg_resample.1.gz
share/man/man1/csg_reupdate.1.gz
-share/man/man1/csg_sphericalorder.1.gz
+%%APPS%%share/man/man1/csg_sphericalorder.1.gz
share/man/man1/csg_stat.1.gz
-share/man/man1/csg_traj_force.1.gz
-share/man/man1/votca_compare.1.gz
-share/man/man1/votca_help2doc.1.gz
+%%APPS%%share/man/man1/csg_traj_force.1.gz
share/man/man1/votca_property.1.gz
share/man/man1/xtp_autogen_mapping.1.gz
share/man/man1/xtp_basisset.1.gz
@@ -330,7 +329,6 @@ share/man/man7/votca-tools.7.gz
%%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/hexane/atomistic/Extract_Energies.sh
%%DATADIR%%/csg-tutorials/hexane/atomistic/boltzmann_cmds
%%DATADIR%%/csg-tutorials/hexane/atomistic/conf.gro
@@ -538,7 +536,12 @@ share/man/man7/votca-tools.7.gz
%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/settings.xml
%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/table.xvg
%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/topol.top
+%%DATADIR%%/csg-tutorials/propane/atomistic/A-A.dist.new
+%%DATADIR%%/csg-tutorials/propane/atomistic/A-B.dist.new
+%%DATADIR%%/csg-tutorials/propane/atomistic/B-B.dist.new
%%DATADIR%%/csg-tutorials/propane/atomistic/Extract_Energies.sh
+%%DATADIR%%/csg-tutorials/propane/atomistic/angle.dist.new
+%%DATADIR%%/csg-tutorials/propane/atomistic/bond.dist.new
%%DATADIR%%/csg-tutorials/propane/atomistic/conf.gro
%%DATADIR%%/csg-tutorials/propane/atomistic/fmatch.xml
%%DATADIR%%/csg-tutorials/propane/atomistic/grompp.mdp
@@ -558,13 +561,63 @@ share/man/man7/votca-tools.7.gz
%%DATADIR%%/csg-tutorials/propane/ibi/table_a1.xvg
%%DATADIR%%/csg-tutorials/propane/ibi/table_b1.xvg
%%DATADIR%%/csg-tutorials/propane/ibi/topol.top
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/A-A.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/A-A.pot.in
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/A-B.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/A-B.pot.in
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/B-B.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/B-B.pot.in
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/README
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/angle.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/angle.pot.in
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/bond.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/bond.pot.in
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/conf.gro
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/grompp.mdp
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/index.ndx
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/map.xml
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/A-A.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/A-B.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/B-B.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/angle.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/bond.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/conf.gro
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/grompp.mdp
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/index.ndx
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/map.xml
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/run.sh
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/settings.xml
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/table.xvg
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/topol.top
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/topology.xml
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/run.sh
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/settings.xml
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/table.xvg
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/topol.top
+%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/topology.xml
%%DATADIR%%/csg-tutorials/propane/imc/A-A.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc/A-A.pot.in
%%DATADIR%%/csg-tutorials/propane/imc/A-B.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc/A-B.pot.in
%%DATADIR%%/csg-tutorials/propane/imc/B-B.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc/B-B.pot.in
%%DATADIR%%/csg-tutorials/propane/imc/Extract_Energies.sh
+%%DATADIR%%/csg-tutorials/propane/imc/README
%%DATADIR%%/csg-tutorials/propane/imc/conf.gro
%%DATADIR%%/csg-tutorials/propane/imc/grompp.mdp
%%DATADIR%%/csg-tutorials/propane/imc/index.ndx
+%%DATADIR%%/csg-tutorials/propane/imc/pre/A-A.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc/pre/A-B.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc/pre/B-B.dist.tgt
+%%DATADIR%%/csg-tutorials/propane/imc/pre/conf.gro
+%%DATADIR%%/csg-tutorials/propane/imc/pre/grompp.mdp
+%%DATADIR%%/csg-tutorials/propane/imc/pre/index.ndx
+%%DATADIR%%/csg-tutorials/propane/imc/pre/run.sh
+%%DATADIR%%/csg-tutorials/propane/imc/pre/settings.xml
+%%DATADIR%%/csg-tutorials/propane/imc/pre/table.xvg
+%%DATADIR%%/csg-tutorials/propane/imc/pre/table_a1.xvg
+%%DATADIR%%/csg-tutorials/propane/imc/pre/table_b1.xvg
+%%DATADIR%%/csg-tutorials/propane/imc/pre/topol.top
%%DATADIR%%/csg-tutorials/propane/imc/run.sh
%%DATADIR%%/csg-tutorials/propane/imc/settings.xml
%%DATADIR%%/csg-tutorials/propane/imc/table.xvg
@@ -582,6 +635,14 @@ share/man/man7/votca-tools.7.gz
%%DATADIR%%/csg-tutorials/propane/single_chain/settings.xml
%%DATADIR%%/csg-tutorials/propane/single_chain/topol.top
%%DATADIR%%/csg-tutorials/scripts/Extract_Energies.sh
+%%DATADIR%%/csg-tutorials/spce/3body_sw/calculate_distributions.xml
+%%DATADIR%%/csg-tutorials/spce/3body_sw/convert_tables.xml
+%%DATADIR%%/csg-tutorials/spce/3body_sw/fmatch.xml
+%%DATADIR%%/csg-tutorials/spce/3body_sw/run.sh
+%%DATADIR%%/csg-tutorials/spce/3body_sw/spce.data
+%%DATADIR%%/csg-tutorials/spce/3body_sw/spce.in
+%%DATADIR%%/csg-tutorials/spce/3body_sw/spce.sw
+%%DATADIR%%/csg-tutorials/spce/3body_sw/water.xml
%%DATADIR%%/csg-tutorials/spce/atomistic/Extract_Energies.sh
%%DATADIR%%/csg-tutorials/spce/atomistic/conf.gro
%%DATADIR%%/csg-tutorials/spce/atomistic/grompp.mdp
@@ -837,6 +898,7 @@ share/man/man7/votca-tools.7.gz
%%DATADIR%%/scripts/inverse/calc_pressure_lammps.sh
%%DATADIR%%/scripts/inverse/calc_rdf_generic.sh
%%DATADIR%%/scripts/inverse/calc_target_rdf_generic.sh
+%%DATADIR%%/scripts/inverse/check_csg_xml.py
%%DATADIR%%/scripts/inverse/clean_generic.sh
%%DATADIR%%/scripts/inverse/cma_processor.py
%%DATADIR%%/scripts/inverse/convergence_check_default.sh
@@ -964,1125 +1026,6 @@ share/man/man7/votca-tools.7.gz
%%DATADIR%%/xtp-tutorials/GROMACS/Methane/qmmm_mm.xml
%%DATADIR%%/xtp-tutorials/GROMACS/Methane/system.xml
%%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
-%%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
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