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PORTNAME= lammps
PORTVERSION= ${GH_TAGNAME:C/(stable|patch)_([0-9]{1,2})([A-Z][a-z][a-z])([0-9]{4})/\4.\3.\2/S/Jan/01/S/Feb/02/S/Mar/03/S/Apr/04/S/May/05/S/Jun/06/S/Jul/07/S/Aug/08/S/Sep/09/S/Oct/10/S/Nov/11/S/Dec/12/S/_update/./:C/\.([1-9])$/.0\1/}
PORTREVISION= 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,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_21Nov2023
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_cxx.so:net/openmpi4
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 <bsd.port.options.mk>
.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 <bsd.port.mk>
|
