freebsd-ports/science/dalton/Makefile

PORTNAME=	dalton
DISTVERSION=	2020.0
PORTREVISION=	1
CATEGORIES=	science

MAINTAINER=	yuri@FreeBSD.org
COMMENT=	Powerful molecular electronic structure program for quantum chemistry
WWW=		https://daltonprogram.org/

LICENSE=	LGPL21

BROKEN_armv7=	fortran runs out of memory

LIB_DEPENDS=	liblapack.so:math/lapack \
		libopenblas.so:math/openblas
RUN_DEPENDS=	bash:shells/bash

USES=		cmake:noninja fortran python:build shebangfix
SHEBANG_FILES=	dalton.in

USE_GITLAB=	yes
GL_TAGNAME=	66052b3af5ea7225e31178bf9a8b031913c72190
GL_TUPLE=	bingao:gen1int:1e4148ecd676761b3399801acba443925a1fee6b:gen1int/external/gen1int \
		pe-software:pelib-public:cf49a6e04fdca09af6245fb68a36d20b68552ace:pelib/external/pelib

USE_GITHUB=	nodefault
GH_TUPLE=	cstein:qfitlib:1acdc9863fdeae2cdbc7f5a599413257a095b8ad:qfitlib/external/qfitlib

BINARY_ALIAS=	python=${PYTHON_CMD}

post-install:
	@${MV} ${STAGEDIR}${PREFIX}/${PORTNAME} ${STAGEDIR}${DATADIR}
	@${REINPLACE_CMD} -i '' 's|%%SCRIPT_DIR%%|${DATADIR}|; s|%%PREFIX%%|${PREFIX}|' ${STAGEDIR}${DATADIR}/${PORTNAME}
	@${MV} ${STAGEDIR}${DATADIR}/${PORTNAME}* ${STAGEDIR}${PREFIX}/bin/
	@cd ${STAGEDIR}${DATADIR}/tools && ${STRIP_CMD} aces2dalton distances FChk2HES labread xyz2dalton
	@cd ${STAGEDIR}${DATADIR} && ${RM} -r tools/CMakeFiles tools/Makefile tools/cmake_install.cmake

.include <bsd.port.mk>
New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry 2018-09-02 07:49:02 +00:00			`PORTNAME= dalton`
science/dalton: Update 2018.2 -> 2020.0 2020-11-16 02:14:25 +00:00			`DISTVERSION= 2020.0`
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 2023-04-23 09:09:58 +00:00			`PORTREVISION= 1`
New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry 2018-09-02 07:49:02 +00:00			`CATEGORIES= science`

			`MAINTAINER= yuri@FreeBSD.org`
			`COMMENT= Powerful molecular electronic structure program for quantum chemistry`
Add WWW entries to port Makefiles It has been common practice to have one or more URLs at the end of the ports' pkg-descr files, one per line and prefixed with "WWW:". These URLs should point at a project website or other relevant resources. Access to these URLs required processing of the pkg-descr files, and they have often become stale over time. If more than one such URL was present in a pkg-descr file, only the first one was tarnsfered into the port INDEX, but for many ports only the last line did contain the port specific URL to further information. There have been several proposals to make a project URL available as a macro in the ports' Makefiles, over time. This commit implements such a proposal and moves one of the WWW: entries of each pkg-descr file into the respective port's Makefile. A heuristic attempts to identify the most relevant URL in case there is more than one WWW: entry in some pkg-descr file. URLs that are not moved into the Makefile are prefixed with "See also:" instead of "WWW:" in the pkg-descr files in order to preserve them. There are 1256 ports that had no WWW: entries in pkg-descr files. These ports will not be touched in this commit. The portlint port has been adjusted to expect a WWW entry in each port Makefile, and to flag any remaining "WWW:" lines in pkg-descr files as deprecated. Approved by: portmgr (tcberner) 2022-09-07 21:06:12 +00:00			`WWW= https://daltonprogram.org/`
New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry 2018-09-02 07:49:02 +00:00
science/dalton: Update 2016.2 -> 2018.0 2018-12-17 04:30:01 +00:00			`LICENSE= LGPL21`
New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry 2018-09-02 07:49:02 +00:00
science/dalton: Broken on armv7 Reported by: fallout 2022-12-11 07:32:12 +00:00			`BROKEN_armv7= fortran runs out of memory`

New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry 2018-09-02 07:49:02 +00:00			`LIB_DEPENDS= liblapack.so:math/lapack \`
			`libopenblas.so:math/openblas`
			`RUN_DEPENDS= bash:shells/bash`

Change cmake default behaviour to outsource. Ports that build out of source now simply can use "USES=cmake" instead of "USES=cmake:outsource". Ports that fail to build out of source now need to specify "USES=cmake:insource". I tried to only set insource where explictely needed. PR: 232038 Exp-run by: antoine 2018-12-25 20:25:39 +00:00			`USES= cmake:noninja fortran python:build shebangfix`
New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry 2018-09-02 07:49:02 +00:00			`SHEBANG_FILES= dalton.in`

science/dalton: Update 2018.2 -> 2020.0 2020-11-16 02:14:25 +00:00			`USE_GITLAB= yes`
bsd.sites.mk: Update all ports using USE_GITLAB Replace GL_COMMIT by GL_TAGNAME in all ports. The new GL_TAGNAME is backwards-compatible (accepting any commit hash as before), but also understands an actual tag name. Moving to tag names where appropriate is left to individual ports' maintainers. Approved by: portmgr (tcberner, mentor) Differential Revision: https://reviews.freebsd.org/D37077 2023-07-12 12:13:03 +00:00			`GL_TAGNAME= 66052b3af5ea7225e31178bf9a8b031913c72190`
science/dalton: Update 2016.2 -> 2018.0 2018-12-17 04:30:01 +00:00			`GL_TUPLE= bingao:gen1int:1e4148ecd676761b3399801acba443925a1fee6b:gen1int/external/gen1int \`
science/dalton: Update 2018.2 -> 2020.0 2020-11-16 02:14:25 +00:00			`pe-software:pelib-public:cf49a6e04fdca09af6245fb68a36d20b68552ace:pelib/external/pelib`

			`USE_GITHUB= nodefault`
			`GH_TUPLE= cstein:qfitlib:1acdc9863fdeae2cdbc7f5a599413257a095b8ad:qfitlib/external/qfitlib`
New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry 2018-09-02 07:49:02 +00:00
			`BINARY_ALIAS= python=${PYTHON_CMD}`

			`post-install:`
			`@${MV} ${STAGEDIR}${PREFIX}/${PORTNAME} ${STAGEDIR}${DATADIR}`
			`@${REINPLACE_CMD} -i '' 's\|%%SCRIPT_DIR%%\|${DATADIR}\|; s\|%%PREFIX%%\|${PREFIX}\|' ${STAGEDIR}${DATADIR}/${PORTNAME}`
			`@${MV} ${STAGEDIR}${DATADIR}/${PORTNAME}* ${STAGEDIR}${PREFIX}/bin/`
science/dalton: Update 2018.2 -> 2020.0 2020-11-16 02:14:25 +00:00			`@cd ${STAGEDIR}${DATADIR}/tools && ${STRIP_CMD} aces2dalton distances FChk2HES labread xyz2dalton`
science/dalton: Update 2016.2 -> 2018.0 2018-12-17 04:30:01 +00:00			`@cd ${STAGEDIR}${DATADIR} && ${RM} -r tools/CMakeFiles tools/Makefile tools/cmake_install.cmake`
New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry 2018-09-02 07:49:02 +00:00
			`.include <bsd.port.mk>`