diff --git a/science/lammps/Makefile b/science/lammps/Makefile index 62b860fa46e8..6900d10f028e 100644 --- a/science/lammps/Makefile +++ b/science/lammps/Makefile @@ -1,157 +1,157 @@ PORTNAME= lammps -PORTVERSION= ${GH_TAGNAME:C/(stable|patch)_([0-9]{1,2})([A-Z][a-z][a-z])([0-9]{4})/\4.\3.\2/S/Jan/01/S/Feb/02/S/Mar/03/S/Apr/04/S/May/05/S/Jun/06/S/Jul/07/S/Aug/08/S/Sep/09/S/Oct/10/S/Nov/11/S/Dec/12/S/_update/./} -PORTREVISION= 1 +PORTVERSION= ${GH_TAGNAME:C/(stable|patch)_([0-9]{1,2})([A-Z][a-z][a-z])([0-9]{4})/\4.\3.\2/S/Jan/01/S/Feb/02/S/Mar/03/S/Apr/04/S/May/05/S/Jun/06/S/Jul/07/S/Aug/08/S/Sep/09/S/Oct/10/S/Nov/11/S/Dec/12/S/_update/./:C/\.([1-9])$/.0\1/} CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Classical molecular dynamics code with a focus on materials modeling WWW= https://lammps.sandia.gov/ LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/LICENSE BROKEN_i386= undefined reference to `__atomic_load' LIB_DEPENDS= libevent.so:devel/libevent \ libfftw3.so:math/fftw3 \ libhwloc.so:devel/hwloc2 \ libnghttp2.so:www/libnghttp2 \ libpciaccess.so:devel/libpciaccess \ libssh2.so:security/libssh2 \ libzstd.so:archivers/zstd -USES= blaslapack:openblas cmake:noninja compiler:c++14-lang eigen:3 fortran gnome localbase:ldflags python shebangfix +USES= blaslapack:openblas cmake:noninja,testing compiler:c++14-lang eigen:3 fortran gnome localbase:ldflags python shebangfix USE_GNOME= libxml2 USE_LDCONFIG= yes USE_PYTHON= cython USE_GITHUB= yes -GH_TAGNAME= patch_15Jun2023 +GH_TAGNAME= stable_2Aug2023 SHEBANG_GLOB= *.sh *.bash SHEBANG_FILES= lib/kokkos/bin/nvcc_wrapper CMAKE_ON= BUILD_SHARED_LIBS CMAKE_SOURCE_PATH= ${WRKSRC}/cmake CMAKE_ARGS= -DBLA_VENDOR:STRING="OpenBLAS" ${CMAKE_ARGS_${CHOSEN_COMPILER_TYPE}} \ -DPython_EXECUTABLE=${PYTHON_CMD} CMAKE_ARGS_gcc= -DBUILD_OMP:BOOL=false +CMAKE_TESTING_ON= ENABLE_TESTING # 3 tests fail, see https://github.com/lammps/lammps/issues/3875 # enable packages (for a complete list see STANDARD_PACKAGES in cmake/CMakeLists.txt) CMAKE_ON+= PKG_ASPHERE PKG_ATC PKG_AWPMD PKG_BOCS PKG_BODY PKG_BROWNIAN PKG_CG-DNA PKG_CG-SDK PKG_CLASS2 CMAKE_ON+= PKG_COLLOID PKG_COLVARS PKG_COMPRESS PKG_DIELECTRIC PKG_DIFFRACTION PKG_DIPOLE PKG_DPD-BASIC PKG_DPD-MESO PKG_DPD-REACT PKG_DPD-SMOOTH CMAKE_ON+= PKG_DRUDE PKG_EFF PKG_EXTRA-COMPUTE PKG_EXTRA-DUMP PKG_EXTRA-FIX PKG_EXTRA-MOLECULE PKG_EXTRA-PAIR PKG_FEP PKG_GRANULAR PKG_H5MD CMAKE_ON+= PKG_INTERLAYER PKG_KIM PKG_KSPACE PKG_LATBOLTZ PKG_LATTE PKG_MACHDYN PKG_MANIFOLD PKG_MANYBODY PKG_MC CMAKE_ON+= PKG_MEAM PKG_MESSAGE PKG_MGPT PKG_MISC PKG_ML-IAP PKG_ML-RANN CMAKE_ON+= PKG_ML-SNAP PKG_MOFFF PKG_MOLECULE PKG_MOLFILE PKG_MPIIO PKG_ORIENT PKG_PERI PKG_PHONON CMAKE_ON+= PKG_PLUGIN PKG_PLUMED PKG_POEMS PKG_PTM PKG_PYTHON PKG_QEQ PKG_QMMM PKG_QTB PKG_REACTION PKG_REAXFF CMAKE_ON+= PKG_REPLICA PKG_RIGID PKG_SHOCK PKG_SMTBQ PKG_SPH PKG_SPIN PKG_SRD PKG_TALLY PKG_UEF CMAKE_ON+= PKG_VORONOI PKG_YAFF # Packages requiring extra downloades or dependencies: PKG_MSCG PKG_ADIOS PKG_MDI PKG_MESONT PKG_ML-PACE PKG_NETCDF PKG_ML-QUIP PKG_SCAFACOS PKG_VTK # PKG_ML-HDNNP downloads https://github.com/CompPhysVienna/n2p2/archive/v2.1.4.tar.gz OPTIONS_DEFINE= EXCEPTIONS JPEG PNG GZIP FFMPEG OPTIONS_GROUP= PARALLEL PACKAGES OPTIONS_DEFAULT= EXCEPTIONS MPI OPENMP JPEG PNG GZIP FFMPEG H5MD KIM KOKKOS LATTE NETCDF PLUMED VORONOI ${OPTIONS_DEFAULT_${CHOSEN_COMPILER_TYPE}} OPTIONS_SUB= yes PARALLEL_DESC= Enable parallelizations: PACKAGES_DESC= Enable packages: OPTIONS_GROUP_PARALLEL= MPI OPENMP ${OPTIONS_DEFINE_${CHOSEN_COMPILER_TYPE}} OPTIONS_GROUP_PACKAGES= H5MD KIM KOKKOS LATTE NETCDF PLUMED VORONOI VTK EXCEPTIONS_DESC= Enable the use of C++ exceptions EXCEPTIONS_CMAKE_BOOL= LAMMPS_EXCEPTIONS MPI_CMAKE_BOOL= BUILD_MPI PKG_MPIIO MPI_LIB_DEPENDS= libmpi.so:net/openmpi MPI_USES= compiler:c11 FFMPEG_CMAKE_BOOL= WITH_FFMPEG FFMPEG_BUILD_DEPENDS= ffmpeg:multimedia/ffmpeg FFMPEG_RUN_DEPENDS= ffmpeg:multimedia/ffmpeg JPEG_CMAKE_BOOL= WITH_JPEG JPEG_USES= jpeg PNG_CMAKE_BOOL= WITH_PNG PNG_LIB_DEPENDS= libpng.so:graphics/png GZIP_DESC= Enable GZIP support GZIP_CMAKE_BOOL= WITH_GZIP H5MD_DESC= H5MD package based on the libhdf5 library H5MD_CMAKE_BOOL= PKG_H5MD H5MD_LIB_DEPENDS= libhdf5.so:science/hdf5 \ libsz.so:science/libaec KIM_DESC= KIM package based on the OpenKim library/repository KIM_USES= pkgconfig KIM_CMAKE_BOOL= PKG_KIM KIM_CMAKE_ON= -DDOWNLOAD_KIM:BOOL=OFF KIM_LIB_DEPENDS= libkim-api.so:science/kim-api \ libcurl.so:ftp/curl KIM_RUN_DEPENDS= openkim-models>0:science/openkim-models KOKKOS_DESC= Kokkos package based on the libkokkos library KOKKOS_CMAKE_BOOL= PKG_KOKKOS EXTERNAL_KOKKOS KOKKOS_LIB_DEPENDS= libkokkoscore.so:devel/kokkos LATTE_DESC= Latte package based on the liblatte library LATTE_CMAKE_BOOL= PKG_LATTE LATTE_LIB_DEPENDS= liblatte.so:science/latte NETCDF_DESC= NetCDF package based on the NetCDF library NETCDF_CMAKE_BOOL= PKG_NETCDF NETCDF_LIB_DEPENDS= libnetcdf.so:science/netcdf PLUMED_DESC= Plumed package based on the plumed library PLUMED_USES= pkgconfig PLUMED_CMAKE_BOOL= PKG_PLUMED PLUMED_CMAKE_ON= -DPLUMED_MODE=shared PLUMED_LIB_DEPENDS= libplumed.so:science/plumed VORONOI_DESC= Voro++, Voronoi tessellation package VORONOI_CMAKE_BOOL= PKG_VORONOI VORONOI_LIB_DEPENDS= libvoro++.so:science/voro++ VTK_DESC= VTK package based on the external VTK-${VTK_VER:R} library VTK_CMAKE_BOOL= PKG_VTK VTK_CMAKE_ON= -DVTK_DIR:PATH=${LOCALBASE}/lib/cmake/vtk-${VTK_VER} VTK_USES= gl qt:5 xorg VTK_USE= GL=opengl qt=core,declarative,gui,network,opengl,sql,widgets xorg=ice,sm,x11,xext,xt VTK_LIB_DEPENDS= libvtkCommonCore-${VTK_VER}.so:math/vtk${VTK_VER:R} \ libexpat.so:textproc/expat2 \ libfreetype.so:print/freetype2 \ libtiff.so:graphics/tiff PORTSCOUT= ignore:1 # due to a special version tagging scheme that this project uses portscout fails to find new versions, watching their GitHub release page instead .include .if ${PORT_OPTIONS:MOPENMP} CMAKE_ARGS+= -DBUILD_OMP:BOOL=true .endif xpost-patch: # adjust SHELL in Makefile @${REINPLACE_CMD} 's|SHELL = /bin/bash|SHELL = ${LOCALBASE}/bin/bash|' ${WRKSRC}/src/Makefile # fix python version, also see https://github.com/lammps/lammps/issues/3098, https://github.com/lammps/lammps/issues/3099 @${FIND} ${WRKSRC} -name "CMakeLists.txt" -o -name "*.cmake" | ${XARGS} ${REINPLACE_CMD} -e ' \ s|find_package(Python3 REQUIRED |find_package(Python $${FREEBSD_PYTHON_VER} EXACT REQUIRED |; \ s|find_package(Python 3.5 COMPONENTS |find_package(Python $${FREEBSD_PYTHON_VER} EXACT COMPONENTS |; \ s|find_package(Python 3.6 COMPONENTS |find_package(Python $${FREEBSD_PYTHON_VER} EXACT COMPONENTS |; \ s|find_package(Python3 REQUIRED |find_package(Python $${FREEBSD_PYTHON_VER} EXACT REQUIRED |; \ s|find_package(Python COMPONENTS |find_package(Python3 $${FREEBSD_PYTHON_VER} EXACT COMPONENTS |; \ s|find_package(Python3 COMPONENTS |find_package(Python3 $${FREEBSD_PYTHON_VER} EXACT COMPONENTS |; \ s|find_package(Python QUIET COMPONENTS |find_package(Python3 $${FREEBSD_PYTHON_VER} EXACT QUIET COMPONENTS |; \ s|find_package(Python REQUIRED COMPONENTS |find_package(Python3 $${FREEBSD_PYTHON_VER} EXACT REQUIRED COMPONENTS | \ ' post-patch-FFMPEG-off: @${REINPLACE_CMD} 's|find_program(FFMPEG_EXECUTABLE|#&|' ${WRKSRC}/cmake/CMakeLists.txt post-install: @${RM} -r ${STAGEDIR}${PREFIX}/lib/python* .include <../../math/vtk9/Makefile.version> .include diff --git a/science/lammps/distinfo b/science/lammps/distinfo index f0faf21c66f1..4a2e6c5c6394 100644 --- a/science/lammps/distinfo +++ b/science/lammps/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1689544945 -SHA256 (lammps-lammps-2023.06.15-patch_15Jun2023_GH0.tar.gz) = 8470ed7b26ccd3728f4b44a7f1c520f1af23a648af685fd30b42b840fdfae2ff -SIZE (lammps-lammps-2023.06.15-patch_15Jun2023_GH0.tar.gz) = 128943206 +TIMESTAMP = 1691086516 +SHA256 (lammps-lammps-2023.08.02-stable_2Aug2023_GH0.tar.gz) = 48dc8b0b0583689e80ea2052275acbc3e3fce89707ac557e120db5564257f7df +SIZE (lammps-lammps-2023.08.02-stable_2Aug2023_GH0.tar.gz) = 131412313 diff --git a/science/lammps/pkg-plist b/science/lammps/pkg-plist index 3b1ab5efcf8c..315572484b7d 100644 --- a/science/lammps/pkg-plist +++ b/science/lammps/pkg-plist @@ -1,293 +1,405 @@ bin/lmp etc/profile.d/lammps.csh etc/profile.d/lammps.sh include/lammps/angle.h include/lammps/atom.h include/lammps/bond.h include/lammps/citeme.h include/lammps/comm.h include/lammps/command.h include/lammps/compute.h include/lammps/dihedral.h include/lammps/domain.h include/lammps/error.h %%EXCEPTIONS%%include/lammps/exceptions.h include/lammps/fix.h include/lammps/fmt/core.h include/lammps/fmt/format.h include/lammps/force.h include/lammps/group.h include/lammps/improper.h include/lammps/info.h include/lammps/input.h include/lammps/kspace.h include/lammps/lammps.h include/lammps/lattice.h include/lammps/library.h include/lammps/lmppython.h include/lammps/lmptype.h include/lammps/memory.h include/lammps/modify.h %%NO_MPI%%include/lammps/mpi/mpi.h include/lammps/neigh_list.h include/lammps/neighbor.h include/lammps/output.h include/lammps/pair.h include/lammps/platform.h include/lammps/pointers.h include/lammps/region.h include/lammps/timer.h include/lammps/universe.h include/lammps/update.h include/lammps/utils.h include/lammps/variable.h lib/cmake/LAMMPS/LAMMPSConfig.cmake lib/cmake/LAMMPS/LAMMPSConfigVersion.cmake lib/cmake/LAMMPS/LAMMPS_Targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/LAMMPS/LAMMPS_Targets.cmake lib/liblammps.so lib/liblammps.so.0 libdata/pkgconfig/liblammps.pc +%%DATADIR%%/bench/Cu_u3.eam +%%DATADIR%%/bench/POTENTIALS/CH.airebo +%%DATADIR%%/bench/POTENTIALS/CH.rebo +%%DATADIR%%/bench/POTENTIALS/CdTe.bop.table +%%DATADIR%%/bench/POTENTIALS/Cu_u3.eam +%%DATADIR%%/bench/POTENTIALS/Ni.adp +%%DATADIR%%/bench/POTENTIALS/Ni.meam +%%DATADIR%%/bench/POTENTIALS/README +%%DATADIR%%/bench/POTENTIALS/Si.sw +%%DATADIR%%/bench/POTENTIALS/Si.tersoff +%%DATADIR%%/bench/POTENTIALS/data.airebo +%%DATADIR%%/bench/POTENTIALS/data.comb +%%DATADIR%%/bench/POTENTIALS/data.eff +%%DATADIR%%/bench/POTENTIALS/data.eim +%%DATADIR%%/bench/POTENTIALS/data.fene +%%DATADIR%%/bench/POTENTIALS/data.gb +%%DATADIR%%/bench/POTENTIALS/data.granular +%%DATADIR%%/bench/POTENTIALS/data.protein +%%DATADIR%%/bench/POTENTIALS/data.reax +%%DATADIR%%/bench/POTENTIALS/data.rebo +%%DATADIR%%/bench/POTENTIALS/data.spce +%%DATADIR%%/bench/POTENTIALS/ffield.comb +%%DATADIR%%/bench/POTENTIALS/ffield.eim +%%DATADIR%%/bench/POTENTIALS/ffield.reax +%%DATADIR%%/bench/POTENTIALS/in.adp +%%DATADIR%%/bench/POTENTIALS/in.airebo +%%DATADIR%%/bench/POTENTIALS/in.bop +%%DATADIR%%/bench/POTENTIALS/in.comb +%%DATADIR%%/bench/POTENTIALS/in.dpd +%%DATADIR%%/bench/POTENTIALS/in.eam +%%DATADIR%%/bench/POTENTIALS/in.eff +%%DATADIR%%/bench/POTENTIALS/in.eim +%%DATADIR%%/bench/POTENTIALS/in.fene +%%DATADIR%%/bench/POTENTIALS/in.gb +%%DATADIR%%/bench/POTENTIALS/in.granular +%%DATADIR%%/bench/POTENTIALS/in.lj +%%DATADIR%%/bench/POTENTIALS/in.meam +%%DATADIR%%/bench/POTENTIALS/in.peri +%%DATADIR%%/bench/POTENTIALS/in.protein +%%DATADIR%%/bench/POTENTIALS/in.reaxc +%%DATADIR%%/bench/POTENTIALS/in.rebo +%%DATADIR%%/bench/POTENTIALS/in.spce +%%DATADIR%%/bench/POTENTIALS/in.sw +%%DATADIR%%/bench/POTENTIALS/in.tersoff +%%DATADIR%%/bench/POTENTIALS/library.meam +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.adp.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.adp.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.airebo.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.airebo.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.bop.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.bop.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.comb.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.comb.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.dpd.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.dpd.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.eam.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.eam.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.eff.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.eff.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.eim.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.eim.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.fene.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.fene.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.gb.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.gb.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.granular.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.granular.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.lj.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.lj.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.meam.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.meam.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.peri.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.peri.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.protein.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.protein.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.reaxc.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.reaxc.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.rebo.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.rebo.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.spce.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.spce.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.sw.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.sw.4 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.tersoff.1 +%%DATADIR%%/bench/POTENTIALS/log.9Oct20.tersoff.4 +%%DATADIR%%/bench/README +%%DATADIR%%/bench/data.chain +%%DATADIR%%/bench/data.chute +%%DATADIR%%/bench/data.rhodo +%%DATADIR%%/bench/in.chain +%%DATADIR%%/bench/in.chain.scaled +%%DATADIR%%/bench/in.chute +%%DATADIR%%/bench/in.chute.scaled +%%DATADIR%%/bench/in.eam +%%DATADIR%%/bench/in.lj +%%DATADIR%%/bench/in.rhodo +%%DATADIR%%/bench/in.rhodo.scaled +%%DATADIR%%/bench/log.6Oct16.chain.fixed.icc.1 +%%DATADIR%%/bench/log.6Oct16.chain.fixed.icc.4 +%%DATADIR%%/bench/log.6Oct16.chain.scaled.icc.4 +%%DATADIR%%/bench/log.6Oct16.chute.fixed.icc.1 +%%DATADIR%%/bench/log.6Oct16.chute.fixed.icc.4 +%%DATADIR%%/bench/log.6Oct16.chute.scaled.icc.4 +%%DATADIR%%/bench/log.6Oct16.eam.fixed.icc.1 +%%DATADIR%%/bench/log.6Oct16.eam.fixed.icc.4 +%%DATADIR%%/bench/log.6Oct16.eam.scaled.icc.4 +%%DATADIR%%/bench/log.6Oct16.lj.fixed.icc.1 +%%DATADIR%%/bench/log.6Oct16.lj.fixed.icc.4 +%%DATADIR%%/bench/log.6Oct16.lj.scaled.icc.4 +%%DATADIR%%/bench/log.6Oct16.rhodo.fixed.icc.1 +%%DATADIR%%/bench/log.6Oct16.rhodo.fixed.icc.4 +%%DATADIR%%/bench/log.6Oct16.rhodo.scaled.icc.4 %%DATADIR%%/potentials/Ag_u3.eam %%DATADIR%%/potentials/AlCu.adp %%DATADIR%%/potentials/AlCu.bop.table %%DATADIR%%/potentials/AlCu.eam.alloy %%DATADIR%%/potentials/AlCuH.bop.table %%DATADIR%%/potentials/AlFe_mm.eam.fs %%DATADIR%%/potentials/AlO.eam.alloy %%DATADIR%%/potentials/AlO.streitz %%DATADIR%%/potentials/AlSiMgCuFe.meam %%DATADIR%%/potentials/Al_Batra_2019.agni %%DATADIR%%/potentials/Al_jnp.eam %%DATADIR%%/potentials/Al_jpc.agni %%DATADIR%%/potentials/Al_mm.eam.fs %%DATADIR%%/potentials/Al_prb.agni %%DATADIR%%/potentials/Al_zhou.eam.alloy %%DATADIR%%/potentials/Au_u3.eam %%DATADIR%%/potentials/BN.extep %%DATADIR%%/potentials/BNC.tersoff %%DATADIR%%/potentials/BNCH-old.ILP %%DATADIR%%/potentials/BNCH.ILP %%DATADIR%%/potentials/BNC_MBD_bulk.ILP %%DATADIR%%/potentials/BNC_TS_bulk.ILP %%DATADIR%%/potentials/Bi.meam %%DATADIR%%/potentials/C.drip %%DATADIR%%/potentials/C.lcbop %%DATADIR%%/potentials/CC.KC %%DATADIR%%/potentials/CC.KC-full %%DATADIR%%/potentials/CC.Lebedeva %%DATADIR%%/potentials/CCu_v2.bop.table %%DATADIR%%/potentials/CH.KC %%DATADIR%%/potentials/CH.airebo %%DATADIR%%/potentials/CH.airebo-m %%DATADIR%%/potentials/CH.rebo %%DATADIR%%/potentials/CHAu.ILP %%DATADIR%%/potentials/CH_taper.KC %%DATADIR%%/potentials/COH.DMC.aip.water.2dm %%DATADIR%%/potentials/COH.aip.water.2dm %%DATADIR%%/potentials/C_SNAP_2021.10.15.quadratic.snapcoeff %%DATADIR%%/potentials/C_SNAP_2021.10.15.quadratic.snapparam %%DATADIR%%/potentials/CdTe.bop.table %%DATADIR%%/potentials/CdTe.sw %%DATADIR%%/potentials/CdTeSe.bop.table %%DATADIR%%/potentials/CdTeZn.bop.table %%DATADIR%%/potentials/CdTeZnSeHgS0.sw %%DATADIR%%/potentials/CdZnTe_v1.bop.table %%DATADIR%%/potentials/CdZnTe_v2.bop.table %%DATADIR%%/potentials/CoAl.eam.alloy %%DATADIR%%/potentials/Cu-PBE-core-rep.ace %%DATADIR%%/potentials/Cu.meam %%DATADIR%%/potentials/Cu.nn.mliap.model %%DATADIR%%/potentials/Cu.snap.mliap.descriptor %%DATADIR%%/potentials/CuH.bop.table %%DATADIR%%/potentials/CuNi.eam.alloy %%DATADIR%%/potentials/CuTa.eam.alloy %%DATADIR%%/potentials/CuTa_eam.poly %%DATADIR%%/potentials/CuZr_mm.eam.fs %%DATADIR%%/potentials/Cu_Huan_2019_fp1.agni %%DATADIR%%/potentials/Cu_Huan_2019_fp2.agni %%DATADIR%%/potentials/Cu_Zuo_JPCA2020.quadratic.snap %%DATADIR%%/potentials/Cu_Zuo_JPCA2020.quadratic.snapcoeff %%DATADIR%%/potentials/Cu_Zuo_JPCA2020.quadratic.snapparam %%DATADIR%%/potentials/Cu_Zuo_JPCA2020.snap %%DATADIR%%/potentials/Cu_Zuo_JPCA2020.snapcoeff %%DATADIR%%/potentials/Cu_Zuo_JPCA2020.snapparam %%DATADIR%%/potentials/Cu_mishin1.eam.alloy %%DATADIR%%/potentials/Cu_smf7.eam %%DATADIR%%/potentials/Cu_u3.eam %%DATADIR%%/potentials/Cu_u6.eam %%DATADIR%%/potentials/Cu_zhou.eam.alloy %%DATADIR%%/potentials/FeCH_BOP_I.poly %%DATADIR%%/potentials/FeCH_BOP_II.poly %%DATADIR%%/potentials/FeCr.cdeam %%DATADIR%%/potentials/FeP_mm.eam.fs %%DATADIR%%/potentials/Fe_mm.eam.fs %%DATADIR%%/potentials/GaAs.bop.table %%DATADIR%%/potentials/GaN.sw %%DATADIR%%/potentials/GaN.tersoff %%DATADIR%%/potentials/GaN_sw.poly %%DATADIR%%/potentials/GaN_tersoff.poly %%DATADIR%%/potentials/Ge.tersoff %%DATADIR%%/potentials/Ge_Zuo_JPCA2020.quadratic.snap %%DATADIR%%/potentials/Ge_Zuo_JPCA2020.quadratic.snapcoeff %%DATADIR%%/potentials/Ge_Zuo_JPCA2020.quadratic.snapparam %%DATADIR%%/potentials/Ge_Zuo_JPCA2020.snap %%DATADIR%%/potentials/Ge_Zuo_JPCA2020.snapcoeff %%DATADIR%%/potentials/Ge_Zuo_JPCA2020.snapparam %%DATADIR%%/potentials/HGa.msmeam %%DATADIR%%/potentials/He_He_JW2013.table %%DATADIR%%/potentials/InP.vashishta %%DATADIR%%/potentials/InP_JCPA2020.mliap %%DATADIR%%/potentials/InP_JCPA2020.mliap.descriptor 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