New port: science/atom: Program for DFT calculations in atoms

svn path=/head/; revision=478966

LEGAL

@@ -238,3 +238,4 @@ sas2ircu-*		sysutils/sas2ircu	May not be redistributed. Must accept license to d
 snes9x-*		emulators/snes9x-gtk	Commercial users must seek permission from copyright holders.
 rainloop-1.*.zip	mail/rainloop		Redistribution in any form is prohibited
 lha-114i.tar.gz		archivers/lha		Binary only redistribution is prohibited. Non-network redistribution such as CDROM requires prior notification to author. Commercial use whose main purpose is to provide the functions of this program is prohibited.
+atom-*.tgz		science/atom		Redistribution in any form is prohibited

science/Makefile

@@ -26,6 +26,7 @@
     SUBDIR += afni
     SUBDIR += aircraft-datcom
     SUBDIR += antioch
+    SUBDIR += atom
     SUBDIR += atompaw
     SUBDIR += avogadro
     SUBDIR += bddsolve

science/atom/Makefile

@@ -0,0 +1,39 @@
+# $FreeBSD$
+
+PORTNAME=	atom
+DISTVERSION=	4.2.7-100
+CATEGORIES=	science
+MASTER_SITES=	https://departments.icmab.es/leem/siesta/Pseudopotentials/Code/ \
+		https://departments.icmab.es/leem/siesta/Pseudopotentials/:lic
+DISTFILES=	${DISTNAME}${EXTRACT_SUFX} atom_licence.html:lic
+EXTRACT_ONLY=	${DISTNAME}${EXTRACT_SUFX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Program for DFT calculations in atoms
+
+LICENSE=	ATOM_LICENSE
+LICENSE_NAME=	ATOM ACADEMIC LICENCE
+LICENSE_FILE=	${DISTDIR}/atom_licence.html
+LICENSE_PERMS=	no-dist-mirror no-pkg-mirror no-pkg-mirror no-pkg-sell no-auto-accept
+
+LIB_DEPENDS=	libGridXC.so:science/libgridxc \
+		libxc.so:science/libxc \
+		libxmlf90.so:textproc/xmlf90
+
+USES=		fortran gmake tar:tgz
+
+MAKE_ENV=	XMLF90_ROOT=${LOCALBASE} GRIDXC_ROOT=${LOCALBASE} LIBXC_ROOT=${LOCALBASE}
+MAKE_ARGS=	FC=gfortran${GCC_DEFAULT} LDFLAGS="${LDFLAGS}"
+ALL_TARGET=	default
+
+PLIST_FILES=	bin/atm
+
+NO_PACKAGE=	Redistribution in any form is prohibited
+
+post-patch:
+	@${CP} ${WRKSRC}/arch.make.sample ${WRKSRC}/arch.make
+
+do-install:
+	${INSTALL_PROGRAM} ${WRKSRC}/atm ${STAGEDIR}${PREFIX}/bin/
+
+.include <bsd.port.mk>

science/atom/distinfo

@@ -0,0 +1,5 @@
+TIMESTAMP = 1536071684
+SHA256 (atom-4.2.7-100.tgz) = 266a4119e64ca398444df7bc2f5004513891f2189cba33595a1742c64f8f3edc
+SIZE (atom-4.2.7-100.tgz) = 260386
+SHA256 (atom_licence.html) = 93cc2ed5498d47c5439fcf45ea1501e4e0cadb8197aefc6235ecedd36c849d93
+SIZE (atom_licence.html) = 5673

science/atom/files/patch-arch.make.sample

@@ -0,0 +1,11 @@
+--- arch.make.sample.orig	2018-09-04 08:05:21 UTC
++++ arch.make.sample
+@@ -20,7 +20,7 @@ ARCH=macosx-gfortran
+ #  installation trees and use the appropriate path to the .mk file.
+ #
+ include $(XMLF90_ROOT)/share/org.siesta-project/xmlf90.mk
+-include $(GRIDXC_ROOT)/gridxc.mk
++include $(GRIDXC_ROOT)/share/mk/gridxc.mk
+ #
+ # -----Compiler-dependent settings -------------------------------------
+ #

science/atom/pkg-descr

@@ -0,0 +1,4 @@
+ATOM, a program for DFT calculations in atoms and pseudopotential
+generation, maintained by Alberto Garcia.
+
+WWW: https://departments.icmab.es/leem/siesta/