Index: science/Makefile =================================================================== --- science/Makefile +++ science/Makefile @@ -197,6 +197,7 @@ SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo + SUBDIR += simint SUBDIR += simlib SUBDIR += simsmith SUBDIR += step Index: science/simint/Makefile =================================================================== --- /dev/null +++ science/simint/Makefile @@ -0,0 +1,36 @@ +# $FreeBSD$ + +PORTNAME= simint +DISTVERSIONPREFIX= v +DISTVERSION= 0.7 +CATEGORIES= science +MASTER_SITES= http://www.bennyp.org/research/simint/download/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Obara-Saika (OS) method of calculating electron repulsion integrals + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake:outsource tar:bz2 +USE_LDCONFIG= yes + +OPTIONS_SINGLE= VECTOR +OPTIONS_SINGLE_VECTOR= SCALAR SSE3 AVX AVXFMA MICAVX512 +OPTIONS_DEFAULT= SCALAR # bug: otherwise, SSE is always selected +VECTOR_DESC= Vector SIMD optimization +SCALAR_DESC= Unvectorized: no SIMD acceleration +SSE3_DESC= Intel CPUs with SSSE3 support +AVX_DESC= Intel CPUs with AVX support (Sandy/Ivy Bridge, Haswell) +AVXFMA_DESC= Intel CPUs with AVX and FMA support (Haswell) +MICAVX512_DESC= Intel KNL (experimental) + +CMAKE_ARGS= -DSIMINT_VECTOR:STRING=${OPTIONS_SINGLE_VECTOR_SELECTED:S/3//:tl} \ + -DBUILD_SHARED_LIBS:BOOL=ON \ + -DSIMINT_STANDALONE:BOOL=ON \ + -DENABLE_TESTS:BOOL=OFF + +post-install: + ${INSTALL_DATA} ${WRKSRC}/simint/cpp_restrict.hpp ${STAGEDIR}${PREFIX}/include/simint + +.include Index: science/simint/distinfo =================================================================== --- /dev/null +++ science/simint/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1510635807 +SHA256 (simint-v0.7.tar.bz2) = 43c2ff696c1119c2505a26a54d3f6b79574b018c8ef3320468206dc0546dcee3 +SIZE (simint-v0.7.tar.bz2) = 3878517 Index: science/simint/pkg-descr =================================================================== --- /dev/null +++ science/simint/pkg-descr @@ -0,0 +1,8 @@ +Simint is a vectorized implementation of the Obara-Saika (OS) method of +calculating electron repulsion integrals. Speedup is gained by vectorizing +the primitive loop of the OS algorithm, with additional vectorization and +optimizations left to the compiler. + +Simint is intended to be used for quantum chemistry computations. + +WWW: http://www.bennyp.org/research/simint Index: science/simint/pkg-plist =================================================================== --- /dev/null +++ science/simint/pkg-plist @@ -0,0 +1,33 @@ +include/simint/boys/boys.h +include/simint/boys/boys_long.h +include/simint/boys/boys_longfac.h +include/simint/boys/boys_shortgrid.h +include/simint/boys/boys_taylor.h +include/simint/cpp_restrict.hpp +include/simint/constants.h +include/simint/ostei/gen/hrr_generated.h +include/simint/ostei/gen/ostei_deriv1_generated.h +include/simint/ostei/gen/ostei_generated.h +include/simint/ostei/gen/vrr_generated.h +include/simint/ostei/ostei.h +include/simint/ostei/ostei_config.h +include/simint/ostei/ostei_general.h +include/simint/ostei/ostei_init.h +include/simint/ostei/recur_lookup.h +include/simint/shell/shell.h +include/simint/shell/shell_constants.h +include/simint/shell/shell_screen.h +include/simint/simint.h +include/simint/simint_eri.h +include/simint/simint_init.h +include/simint/vectorization/intrinsics_avx.h +include/simint/vectorization/intrinsics_avx512.h +include/simint/vectorization/intrinsics_scalar.h +include/simint/vectorization/intrinsics_sse.h +include/simint/vectorization/vector_config.h +include/simint/vectorization/vectorization.h +lib/libsimint.so +share/cmake/simint/simintConfig.cmake +share/cmake/simint/simintConfigVersion.cmake +share/cmake/simint/simintTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/simint/simintTargets.cmake