Date: Tue, 30 Oct 2018 04:36:23 +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: r483445 - in head/science: . gpaw-setups Message-ID: <201810300436.w9U4aNQb077130@repo.freebsd.org>
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Author: yuri Date: Tue Oct 30 04:36:22 2018 New Revision: 483445 URL: https://svnweb.freebsd.org/changeset/ports/483445 Log: New port: science/gpaw-setups: Setups (data files) for py-gpaw, the DFT quantum chemistry software Added: head/science/gpaw-setups/ head/science/gpaw-setups/Makefile (contents, props changed) head/science/gpaw-setups/distinfo (contents, props changed) head/science/gpaw-setups/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Tue Oct 30 02:41:08 2018 (r483444) +++ head/science/Makefile Tue Oct 30 04:36:22 2018 (r483445) @@ -86,6 +86,7 @@ SUBDIR += ghemical SUBDIR += ghmm SUBDIR += gnudatalanguage + SUBDIR += gpaw-setups SUBDIR += gramps SUBDIR += grib_api SUBDIR += gromacs Added: head/science/gpaw-setups/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/gpaw-setups/Makefile Tue Oct 30 04:36:22 2018 (r483445) @@ -0,0 +1,24 @@ +# $FreeBSD$ + +PORTNAME= gpaw-setups +DISTVERSION= 0.9.11271 +CATEGORIES= science +MASTER_SITES= https://wiki.fysik.dtu.dk/gpaw-files/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Setups (data files) for py-gpaw, the DFT quantum chemistry software + +LICENSE= GPLv3+ +LICENSE_FILE= ${WRKSRC}/COPYING + +NO_BUILD= yes +NO_ARCH= yes + +do-install: + @${MKDIR} ${STAGEDIR}${DATADIR} + ${INSTALL_DATA} ${WRKSRC}/* ${STAGEDIR}${DATADIR} + # autoplist for potentials: 500+ files in DATADIR + @cd ${STAGEDIR}${PREFIX} && \ + ${FIND} ${DATADIR:S/^${PREFIX}\///} -type f >> ${TMPPLIST} + +.include <bsd.port.mk> Added: head/science/gpaw-setups/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/gpaw-setups/distinfo Tue Oct 30 04:36:22 2018 (r483445) @@ -0,0 +1,3 @@ +TIMESTAMP = 1540854184 +SHA256 (gpaw-setups-0.9.11271.tar.gz) = 71083327cee250fc61e9a5f5b3907e55b457857b54629563509464cb54b02a97 +SIZE (gpaw-setups-0.9.11271.tar.gz) = 52601589 Added: head/science/gpaw-setups/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/gpaw-setups/pkg-descr Tue Oct 30 04:36:22 2018 (r483445) @@ -0,0 +1,10 @@ +A setup is to the PAW method what a pseudo-potential is to the pseudo-potential +method. There are setups for the LDA, PBE, revPBE, RPBE and GLLBSC functionals. +The setups are stored as compressed XML specification for atomic PAW datasets +files. + +This package installs the setups into the default location, +$(PREFIX)/share/gpaw-setups. You can use the GPAW_SETUP_PATH environment +variable with py-gpaw to override this default location. + +WWW: https://wiki.fysik.dtu.dk/gpaw/setups/setups.html
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