Adding OpenKIM, an application programming interface (API) for

coupling atomistic simulation codes and interatomic potential
subroutines.

PR:		ports/177692
Submitted by:	Jason Bacon <jwbacon (at) tds.net>

science/Makefile

@@ -110,6 +110,7 @@
     SUBDIR += netcdf4
     SUBDIR += nifticlib
     SUBDIR += openbabel
+    SUBDIR += openkim
     SUBDIR += p5-Algorithm-SVMLight
     SUBDIR += p5-Chemistry-3DBuilder
     SUBDIR += p5-Chemistry-Bond-Find

science/openkim/Makefile

@@ -0,0 +1,51 @@
+# Created by: Jason Bacon
+# $FreeBSD$
+
+PORTNAME=	openkim
+PORTVERSION=	1.1.1
+CATEGORIES=	science
+MASTER_SITES=	http://s3.openkim.org/openkim-api/
+DISTNAME=	${PORTNAME}-api-v${PORTVERSION}
+EXTRACT_SUFX=	.tgz
+
+MAINTAINER=	jwbacon@tds.net
+COMMENT=	Knowledgebase of Interatomic Models
+
+LICENSE=	CDDL
+
+MAKE_ENV+=	KIM_DIR=${WRKSRC}
+
+USES=		gmake fortran
+
+MAKE_JOBS_UNSAFE=yes
+
+.include <bsd.port.options.mk>
+
+# Is there a better way to detect 32-bit systems?
+.if ${ARCH} == "i386" || ${ARCH} == "powerpc"
+MAKE_ENV+=	KIM_SYSTEM32="yes"
+.endif
+
+post-patch:
+	${REINPLACE_CMD} \
+		-e "s|gcc|${CC}|g" \
+		-e "s|g++|${CXX}|g" \
+		-e "s|= gfortran|= ${FC}|g" \
+		-e "s|-O3|${CFLAGS}|g" \
+		-e "s|LINKLIBFLAG =|LINKLIBFLAG = ${LDFLAGS}|" \
+		${WRKSRC}/KIM_API/GNU_compiler_settings.mk
+
+# Required for main build to succeed
+pre-build:
+	(cd ${WRKSRC} && ${MAKE_CMD} KIM_DIR=${WRKSRC} examples)
+
+do-install:
+	${MKDIR} ${STAGEDIR}${PREFIX}/lib ${STAGEDIR}${PREFIX}/include/KIM_API
+	${INSTALL_DATA} ${WRKSRC}/KIM_API/libkim.a ${STAGEDIR}${PREFIX}/lib
+	${INSTALL_DATA} ${WRKSRC}/KIM_API/*.h ${STAGEDIR}${PREFIX}/include/KIM_API
+
+regression-test:
+	(cd ${WRKSRC}/TESTs/ex_test_Ar_free_cluster_CLUSTER_F90 && \
+	${ECHO_CMD} "ex_model_Ar_P_MLJ_CLUSTER_C" | ./ex_test_Ar_free_cluster_CLUSTER_F90)
+
+.include <bsd.port.mk>

science/openkim/distinfo

@@ -0,0 +1,2 @@
+SHA256 (openkim-api-v1.1.1.tgz) = 683bda8011754b2525e6f935f52909c141e9d39c2184cefb98babb9e4e5e0959
+SIZE (openkim-api-v1.1.1.tgz) = 1529043

science/openkim/files/patch-KIM_API__GNU_compiler_settings.mk

@@ -0,0 +1,10 @@
+--- KIM_API/GNU_compiler_settings.mk.orig	2012-08-19 23:13:47.000000000 +0200
++++ KIM_API/GNU_compiler_settings.mk	2014-02-21 16:11:02.000000000 +0100
+@@ -53,7 +53,3 @@
+    # Add libforgranbegin if needed.
+    LINKLIBFLAG += -lgfortranbegin
+ endif
+-ifdef KIM_DYNAMIC
+-   # Add libdl if dynamic linking is being used
+-   LINKLIBFLAG += -ldl
+-endif

science/openkim/pkg-descr

@@ -0,0 +1,6 @@
+An online resource for standardized testing and long-term warehousing of
+interatomic models and data. This includes the development of application
+programming interface (API) standards for coupling atomistic simulation
+codes and interatomic potential subroutines.
+
+WWW: https://openkim.org/

science/openkim/pkg-plist

@@ -0,0 +1,9 @@
+include/KIM_API/KIM_API.h
+include/KIM_API/KIM_API_C.h
+include/KIM_API/KIM_API_status.h
+include/KIM_API/KIM_AUX.h
+include/KIM_API/Unit_Handling.h
+include/KIM_API/model_init_include.h
+include/KIM_API/model_kim_str_include.h
+lib/libkim.a
+@dirrm include/KIM_API