Date: Mon, 26 Mar 2018 23:13:45 +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: r465645 - in head/science: . libcint libcint/files Message-ID: <201803262313.w2QNDj8D003365@repo.freebsd.org>
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Author: yuri Date: Mon Mar 26 23:13:45 2018 New Revision: 465645 URL: https://svnweb.freebsd.org/changeset/ports/465645 Log: New port: science/libcint: General GTO integrals for quantum chemistry Added: head/science/libcint/ head/science/libcint/Makefile (contents, props changed) head/science/libcint/distinfo (contents, props changed) head/science/libcint/files/ head/science/libcint/files/patch-CMakeLists.txt (contents, props changed) head/science/libcint/files/patch-src_c2f.h (contents, props changed) head/science/libcint/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Mon Mar 26 22:49:58 2018 (r465644) +++ head/science/Makefile Mon Mar 26 23:13:45 2018 (r465645) @@ -82,6 +82,7 @@ SUBDIR += kst2 SUBDIR += lamprop SUBDIR += libaec + SUBDIR += libcint SUBDIR += libctl SUBDIR += libefp SUBDIR += libgeodecomp Added: head/science/libcint/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/libcint/Makefile Mon Mar 26 23:13:45 2018 (r465645) @@ -0,0 +1,25 @@ +# $FreeBSD$ + +PORTNAME= libcint +DISTVERSIONPREFIX= v +DISTVERSION= 3.0.10 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= General GTO integrals for quantum chemistry + +LICENSE= BSD2CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +LIB_DEPENDS= libopenblas.so:math/openblas + +USES= cmake:outsource blaslapack:openblas +USE_GITHUB= yes +GH_ACCOUNT= sunqm +USE_LDCONFIG= yes + +PLIST_FILES= include/cint.h \ + lib/libcint.so \ + lib/libcint.so.3.0.6 + +.include <bsd.port.mk> Added: head/science/libcint/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/libcint/distinfo Mon Mar 26 23:13:45 2018 (r465645) @@ -0,0 +1,3 @@ +TIMESTAMP = 1522103933 +SHA256 (sunqm-libcint-v3.0.10_GH0.tar.gz) = aac6d9630dc4c62840f03262166e877d3aeaf27b6b33498fb490fa3428f12fe4 +SIZE (sunqm-libcint-v3.0.10_GH0.tar.gz) = 38801760 Added: head/science/libcint/files/patch-CMakeLists.txt ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/libcint/files/patch-CMakeLists.txt Mon Mar 26 23:13:45 2018 (r465645) @@ -0,0 +1,15 @@ +--- CMakeLists.txt.orig 2018-03-26 22:49:26 UTC ++++ CMakeLists.txt +@@ -25,7 +25,11 @@ if(QUADMATH_FOUND) + set(HAVE_QUADMATH_H 1 CACHE INTERNAL "Have QUADMATH") + endif() + +-find_package(BLAS REQUIRED) ++# https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=226959 ++#find_package(BLAS REQUIRED) ++set(BLAS_FOUND ON) ++set(BLAS_LINKER_FLAGS -L${CMAKE_INSTALL_PREFIX}/lib -lopenblas -lopenblasp) ++set(BLAS_LIBRARIES ${CMAKE_INSTALL_PREFIX}/lib/libopenblas.so ${CMAKE_INSTALL_PREFIX}/lib/libopenblasp.so) + + include(CheckFunctionExists) + set(CMAKE_REQUIRED_INCLUDES math.h) Added: head/science/libcint/files/patch-src_c2f.h ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/libcint/files/patch-src_c2f.h Mon Mar 26 23:13:45 2018 (r465645) @@ -0,0 +1,10 @@ +--- src/c2f.h.orig 2018-03-21 00:24:56 UTC ++++ src/c2f.h +@@ -4,6 +4,7 @@ + */ + + #include "config.h" ++#include <sys/types.h> + + #define ALL_CINT_FORTRAN_(NAME) \ + int c##NAME##_sph_(double *out, int *shls, int *atm, int *natm, \ Added: head/science/libcint/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/libcint/pkg-descr Mon Mar 26 23:13:45 2018 (r465645) @@ -0,0 +1,5 @@ +libcint is an open source library for analytical Gaussian integrals. +It provides C/Fortran API to evaluate one-electron/two-electron +integrals for Cartesian/real-spheric/spinor Gaussian type functions. + +WWW: https://github.com/sunqm/libcint
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