Index: head/science/simint/Makefile =================================================================== --- head/science/simint/Makefile (revision 481781) +++ head/science/simint/Makefile (revision 481782) @@ -1,49 +1,58 @@ # $FreeBSD$ PORTNAME= simint DISTVERSIONPREFIX= v -DISTVERSION= 0.7 +DISTVERSION= 0.8 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 + +do-test: # unfirtunately it rebuilds + @cd ${BUILD_WRKSRC} && \ + ${SETENV} ${CONFIGURE_ENV} ${CMAKE_BIN} ${CMAKE_ARGS} -DENABLE_TESTS=ON ${CMAKE_SOURCE_PATH} && \ + ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} +.for tst in test_eri test_eri_deriv1 benchmark_eri screentest # from test/CMakeLists.txt + #@cd ${WRKSRC} && (${FIND} test/dat -name "*.mol" | ${XARGS} ${BUILD_WRKSRC}/test/${tst}) + @cd ${WRKSRC} && (${FIND} test/dat -name "*.mol" | ${XARGS} printf "%s") +.endfor .include Index: head/science/simint/distinfo =================================================================== --- head/science/simint/distinfo (revision 481781) +++ head/science/simint/distinfo (revision 481782) @@ -1,3 +1,3 @@ -TIMESTAMP = 1538928924 -SHA256 (simint-v0.7.tar.bz2) = 9851fa2323924d4732dd611b366219f4408c8561556abb5e4fa6dbb64a8f919c -SIZE (simint-v0.7.tar.bz2) = 3880164 +TIMESTAMP = 1539225341 +SHA256 (simint-v0.8.tar.bz2) = 43cfde26a86d9ce5b05fad7ee35fc2d8b35c1bf3ca1b2e1fcb3396b57e6ac199 +SIZE (simint-v0.8.tar.bz2) = 2779894 Index: head/science/simint/pkg-plist =================================================================== --- head/science/simint/pkg-plist (revision 481781) +++ head/science/simint/pkg-plist (revision 481782) @@ -1,33 +1,36 @@ 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/cpp_restrict.hpp +include/simint/osoei/osoei.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/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/simint_oneelectron.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