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D13079.id35222.diff
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Index: science/Makefile
===================================================================
--- science/Makefile
+++ science/Makefile
@@ -185,6 +185,7 @@
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 +1,33 @@
+# $FreeBSD$
+
+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= ${WRKSRC}/LICENSE
+
+USES= cmake:outsource tar:bz2
+USE_LDCONFIG= yes
+
+OPTIONS_SINGLE= VECTOR
+OPTIONS_SINGLE_VECTOR= SCALAR SSE AVX AVXFMA MICAVX512
+OPTIONS_DEFAULT= SCALAR # bug: otherwise, SSE is always selected
+VECTOR_DESC= Vector SIMD optimization
+SCALAR_DESC= Unvectorized: no SIMD acceleration
+SSE_DESC= Intel CPUs with SSSE3 support
+AVX_DESC= Intel CPUs with AVX support
+AVXFMA_DESC= Intel CPUs with AVX and FMA support
+MICAVX512_DESC= Intel KNL (experimental)
+
+CMAKE_ARGS+= -DSIMINT_VECTOR:STRING=${OPTIONS_SINGLE_VECTOR_SELECTED:tl}
+CMAKE_ARGS+= -DBUILD_SHARED_LIBS:BOOL=ON
+CMAKE_ARGS+= -DSIMINT_STANDALONE:BOOL=ON
+CMAKE_ARGS+= -DENABLE_TESTS:BOOL=OFF
+
+.include <bsd.port.mk>
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 +1,32 @@
+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/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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