svn commit: r481519 - in head/science: . simint
Yuri Victorovich
yuri at FreeBSD.org
Mon Oct 8 07:52:51 UTC 2018
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 at 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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