svn commit: r465645 - in head/science: . libcint libcint/files

[Yuri Victorovich]

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 at 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