Index: head/science/lammps/Makefile =================================================================== --- head/science/lammps/Makefile (revision 556694) +++ head/science/lammps/Makefile (revision 556695) @@ -1,133 +1,131 @@ # $FreeBSD$ PORTNAME= lammps PORTVERSION= ${GH_TAGNAME:C/(stable|patch)_([0-9]{1,2})([A-Z][a-z][a-z])([0-9]{4})/\4.\3.\2/S/Jan/01/S/Feb/02/S/Mar/03/S/Apr/04/S/May/05/S/Jun/06/S/Jul/07/S/Aug/08/S/Sep/09/S/Oct/10/S/Nov/11/S/Dec/12/} CATEGORIES= science -PATCH_SITES= https://github.com/${GH_ACCOUNT}/${GH_PROJECT}/commit/ -PATCHFILES= 7ec7430c6eded211d60526493de8e4ebcb5474a4.patch:-p1 # Update KIM.cmake for kim-api-2.2.0: https://github.com/lammps/lammps/pull/2488/commits - MAINTAINER= yuri@FreeBSD.org COMMENT= Classical molecular dynamics code with a focus on materials modeling LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/LICENSE BROKEN_i386= undefined reference to `__atomic_load' CONFLICTS_BUILD= ga mpich mpich2 # conflicts with include/error.h from ga, already fixed in the head LIB_DEPENDS= libfftw3.so:math/fftw3 USES= blaslapack:openblas cmake:noninja compiler:c++11-lang eigen:3 fortran localbase:ldflags shebangfix USE_GITHUB= yes -GH_TAGNAME= patch_29Oct2020 +GH_TAGNAME= patch_30Nov2020 USE_LDCONFIG= yes 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}} CMAKE_ARGS_gcc= -DBUILD_OMP:BOOL=false # enable packages (for a complete list see STANDARD_PACKAGES in cmake/CMakeLists.txt) CMAKE_ON+= PKG_ASPHERE PKG_BODY PKG_CLASS2 PKG_COLLOID PKG_COMPRESS PKG_DIPOLE CMAKE_ON+= PKG_GRANULAR PKG_KSPACE PKG_MANYBODY PKG_MC PKG_MESSAGE PKG_MISC PKG_MOLECULE PKG_PERI PKG_POEMS PKG_QEQ CMAKE_ON+= PKG_REPLICA PKG_RIGID PKG_SHOCK PKG_SPIN PKG_SNAP PKG_SRD CMAKE_ON+= PKG_USER-ATC PKG_USER-AWPMD PKG_USER-BOCS PKG_USER-CGDNA PKG_USER-MESODPD PKG_USER-CGSDK PKG_USER-COLVARS CMAKE_ON+= PKG_USER-DIFFRACTION PKG_USER-DPD PKG_USER-DRUDE PKG_USER-EFF PKG_USER-FEP CMAKE_ON+= PKG_USER-MANIFOLD PKG_USER-MEAMC PKG_USER-MGPT PKG_USER-MISC PKG_USER-MOFFF PKG_USER-MOLFILE CMAKE_ON+= PKG_USER-PHONON PKG_USER-PTM PKG_USER-QTB PKG_USER-REACTION CMAKE_ON+= PKG_USER-REAXC PKG_USER-SDPD PKG_USER-SMD PKG_USER-SMTBQ PKG_USER-SPH PKG_USER-TALLY CMAKE_ON+= PKG_USER-UEF PKG_USER-QMMM PKG_USER-YAFF # Packages requiring extra downloades or dependencies: PKG_MSCG PKG_USER-ADIOS2 PKG_USER-NETCDF PKG_USER-QUIP PKG_USER-SCAFACOS OPTIONS_DEFINE= EXCEPTIONS JPEG PNG GZIP FFMPEG OPTIONS_GROUP= PARALLEL PACKAGES -OPTIONS_DEFAULT= EXCEPTIONS MPI OPENMP JPEG PNG GZIP FFMPEG H5MD KIM KOKKOS LATTE PLUMED VORONOI ${OPTIONS_DEFAULT_${CHOSEN_COMPILER_TYPE}} +OPTIONS_DEFAULT= EXCEPTIONS MPI OPENMP JPEG PNG GZIP FFMPEG H5MD KOKKOS LATTE PLUMED VORONOI ${OPTIONS_DEFAULT_${CHOSEN_COMPILER_TYPE}} # KIM is broken 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 PLUMED VORONOI VTK EXCEPTIONS_DESC= Enable the use of C++ exceptions EXCEPTIONS_CMAKE_BOOL= LAMMPS_EXCEPTIONS MPI_CMAKE_BOOL= BUILD_MPI PKG_MPIIO PKG_USER-LB 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= USER-H5MD package based on libhdf5 H5MD_CMAKE_BOOL= PKG_USER-H5MD H5MD_LIB_DEPENDS= libhdf5.so:science/hdf5 \ libsz.so:science/szip 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 +KIM_BROKEN= https://github.com/lammps/lammps/issues/2489 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 PLUMED_DESC= plumed package based on the plumed library PLUMED_USES= pkgconfig PLUMED_CMAKE_BOOL= PKG_USER-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= USER-VTK package based on the external vtk package VTK_CMAKE_BOOL= PKG_USER-VTK VTK_CMAKE_ON= -DVTK_DIR:PATH=${LOCALBASE}/lib/vtk-8.2/cmake/vtk-8.2 VTK_USES= qt:5 xorg VTK_USE= qt=core,gui,sql,widgets xorg=ice,sm,x11,xext,xt VTK_LIB_DEPENDS= libvtkImagingMath-8.2.so:math/vtk8 \ 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 ${PORT_OPTIONS:MOPENMP} CMAKE_ARGS+= -DBUILD_OMP:BOOL=true .endif post-patch: @${REINPLACE_CMD} 's|SHELL = /bin/bash|SHELL = ${LOCALBASE}/bin/bash|' ${WRKSRC}/src/Makefile post-patch-FFMPEG-off: @${REINPLACE_CMD} 's|find_program(FFMPEG_EXECUTABLE|#&|' ${WRKSRC}/cmake/CMakeLists.txt post-install: @${RM} -r ${STAGEDIR}${PREFIX}/lib/python* .include Index: head/science/lammps/distinfo =================================================================== --- head/science/lammps/distinfo (revision 556694) +++ head/science/lammps/distinfo (revision 556695) @@ -1,5 +1,3 @@ -TIMESTAMP = 1606023700 -SHA256 (lammps-lammps-2020.10.29-patch_29Oct2020_GH0.tar.gz) = 3d347f6b512bc360505019d1c6183c969a2e1da402e31a1e26577daf5e419d95 -SIZE (lammps-lammps-2020.10.29-patch_29Oct2020_GH0.tar.gz) = 127070542 -SHA256 (7ec7430c6eded211d60526493de8e4ebcb5474a4.patch) = c84238c95bbb84254ad325455a8ba92d24f917c06e277d0268417b3cb419b515 -SIZE (7ec7430c6eded211d60526493de8e4ebcb5474a4.patch) = 2826 +TIMESTAMP = 1606784874 +SHA256 (lammps-lammps-2020.11.30-patch_30Nov2020_GH0.tar.gz) = 75542afd5bc2ac5100d3756c048b7b66f5a81b1b9bab02ec013aa3d98343ff78 +SIZE (lammps-lammps-2020.11.30-patch_30Nov2020_GH0.tar.gz) = 114750404 Index: head/science/lammps/pkg-plist =================================================================== --- head/science/lammps/pkg-plist (revision 556694) +++ head/science/lammps/pkg-plist (revision 556695) @@ -1,255 +1,254 @@ 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/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/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/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 man/man1/lmp.1.gz %%DATADIR%%/potentials/Ag_u3.eam 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%%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/He_He_JW2013.table %%DATADIR%%/potentials/InP.vashishta %%DATADIR%%/potentials/InP_JCPA2020.mliap %%DATADIR%%/potentials/InP_JCPA2020.mliap.descriptor 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%%DATADIR%%/potentials/Si_Zuo_JPCA2020.snapcoeff %%DATADIR%%/potentials/Si_Zuo_JPCA2020.snapparam -%%DATADIR%%/potentials/TABTP_10_10.mesont %%DATADIR%%/potentials/Ta06A.mliap %%DATADIR%%/potentials/Ta06A.mliap.descriptor %%DATADIR%%/potentials/Ta06A.mliap.model %%DATADIR%%/potentials/Ta06A.snap %%DATADIR%%/potentials/Ta06A.snapcoeff %%DATADIR%%/potentials/Ta06A.snapparam %%DATADIR%%/potentials/Ta4.mgpt.README %%DATADIR%%/potentials/Ta4.mgpt.parmin %%DATADIR%%/potentials/Ta4.mgpt.potin %%DATADIR%%/potentials/Ta6.8x.mgpt.README %%DATADIR%%/potentials/Ta6.8x.mgpt.parmin %%DATADIR%%/potentials/Ta6.8x.mgpt.potin %%DATADIR%%/potentials/Ti.meam.spline %%DATADIR%%/potentials/Ti.meam.sw.spline %%DATADIR%%/potentials/TiO.meam.spline %%DATADIR%%/potentials/TlBr_msw.poly %%DATADIR%%/potentials/V6.1.mgpt.README %%DATADIR%%/potentials/V6.1.mgpt.parmin %%DATADIR%%/potentials/V6.1.mgpt.potin %%DATADIR%%/potentials/VFe_mm.eam.fs %%DATADIR%%/potentials/W.quadratic.mliap 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