Date: Mon, 8 Oct 2018 07:52:50 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r481519 - in head/science: . simint Message-ID: <201810080752.w987qoL6064614@repo.freebsd.org>
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Author: yuri Date: Mon Oct 8 07:52:50 2018 New Revision: 481519 URL: https://svnweb.freebsd.org/changeset/ports/481519 Log: New port: science/simint: Obara-Saika (OS) method of calculating electron repulsion integrals Added: head/science/simint/ head/science/simint/Makefile (contents, props changed) head/science/simint/distinfo (contents, props changed) head/science/simint/pkg-descr (contents, props changed) head/science/simint/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Mon Oct 8 07:45:13 2018 (r481518) +++ head/science/Makefile Mon Oct 8 07:52:50 2018 (r481519) @@ -268,6 +268,7 @@ SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo + SUBDIR += simint SUBDIR += simlib SUBDIR += simsmith SUBDIR += spglib Added: head/science/simint/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/simint/Makefile Mon Oct 8 07:52:50 2018 (r481519) @@ -0,0 +1,49 @@ +# $FreeBSD$ + +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 ${ARCH:C/(amd64|i386)/SSE3 AVX AVXFMA MICAVX512/:C/^[a-z].*//} +OPTIONS_DEFAULT= ${ARCH:C/(amd64|i386)/SSE3/:C/^[a-z].*/SCALAR/} +VECTOR_DESC= Vector SIMD optimization +SCALAR_DESC= Unvectorized: no SIMD acceleration +SSE3_DESC= Intel CPUs with SSSE3 support +AVX_DESC= Intel CPUs with AVX support (Sandy/Ivy Bridge, Haswell) +AVXFMA_DESC= Intel CPUs with AVX and FMA support (Haswell) +MICAVX512_DESC= Intel KNL (experimental) + +# Need https://reviews.freebsd.org/D13078 approved +#CMAKE_ARGS= -DSIMINT_VECTOR:STRING=${OPTIONS_SINGLE_VECTOR_SELECTED:S/3//:tl} + +# Temporary replacement +SCALAR_CMAKE_ON= -DSIMINT_VECTOR:STRING=scalar +SSE3_CMAKE_ON= -DSIMINT_VECTOR:STRING=sse +AVX_CMAKE_ON= -DSIMINT_VECTOR:STRING=avx +AVXFMA_CMAKE_ON= -DSIMINT_VECTOR:STRING=avxfma +MICAVX512_CMAKE_ON= -DSIMINT_VECTOR:STRING=micavx512 + +CMAKE_ON= BUILD_SHARED_LIBS \ + SIMINT_STANDALONE +CMAKE_OFF= ENABLE_TESTS + +.for opt in ${OPTIONS_SINGLE_VECTOR} +${opt}_VARS= SIMINT_VECTOR=${opt} +.endfor + +post-install: + ${INSTALL_DATA} ${WRKSRC}/simint/cpp_restrict.hpp ${STAGEDIR}${PREFIX}/include/simint + +.include <bsd.port.mk> Added: head/science/simint/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/simint/distinfo Mon Oct 8 07:52:50 2018 (r481519) @@ -0,0 +1,3 @@ +TIMESTAMP = 1538928924 +SHA256 (simint-v0.7.tar.bz2) = 9851fa2323924d4732dd611b366219f4408c8561556abb5e4fa6dbb64a8f919c +SIZE (simint-v0.7.tar.bz2) = 3880164 Added: head/science/simint/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/simint/pkg-descr Mon Oct 8 07:52:50 2018 (r481519) @@ -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/ Added: head/science/simint/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/simint/pkg-plist Mon Oct 8 07:52:50 2018 (r481519) @@ -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
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