Date: Sat, 26 Jan 2019 22:00:11 +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: r491314 - in head/science: . nwchem nwchem-data Message-ID: <201901262200.x0QM0BKK018705@repo.freebsd.org>
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Author: yuri Date: Sat Jan 26 22:00:10 2019 New Revision: 491314 URL: https://svnweb.freebsd.org/changeset/ports/491314 Log: New port: science/nwchem-data: Data for NWChem, the computational chemistry software Split out data from science/nwchem to facilitate flavor creation there. Added: head/science/nwchem-data/ head/science/nwchem-data/Makefile (contents, props changed) head/science/nwchem-data/distinfo (contents, props changed) head/science/nwchem-data/pkg-descr (contents, props changed) head/science/nwchem-data/pkg-plist (contents, props changed) Deleted: head/science/nwchem/pkg-plist Modified: head/science/Makefile head/science/nwchem/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Sat Jan 26 20:59:45 2019 (r491313) +++ head/science/Makefile Sat Jan 26 22:00:10 2019 (r491314) @@ -163,6 +163,7 @@ SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nwchem + SUBDIR += nwchem-data SUBDIR += octopus SUBDIR += openbabel SUBDIR += openkim Added: head/science/nwchem-data/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/nwchem-data/Makefile Sat Jan 26 22:00:10 2019 (r491314) @@ -0,0 +1,35 @@ +# $FreeBSD$ + +PORTNAME= nwchem-data +PORTVERSION= 6.8.1.20190125 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Data for NWChem, the computational chemistry software + +LICENSE= ECL20 +LICENSE_NAME= Educational Community License (ECL) 2.0 +LICENSE_FILE= ${WRKSRC}/../LICENSE.TXT +LICENSE_PERMS= dist-mirror dist-sell pkg-mirror pkg-sell auto-accept + +USE_GITHUB= yes +GH_ACCOUNT= nwchemgit +GH_PROJECT= nwchem +GH_TAGNAME= master-oct22_2018-71-g3d310890e + +WRKSRC_SUBDIR= src + +DATADIR= ${PREFIX}/share/nwchem + +NO_BUILD= yes +NO_ARCH= yes + +do-install: + cd ${WRKSRC}/basis && ${COPYTREE_SHARE} libraries ${STAGEDIR}${DATADIR} + cd ${WRKSRC} && ${COPYTREE_SHARE} data ${STAGEDIR}${DATADIR} + @${MKDIR} ${STAGEDIR}${DATADIR}/libraryps +.for d in development_psps HGH_LDA library1 library2 ofpw_default paw_default pspw_default pspw_new pspw_old Spin_Orbit TETER TM + cd ${WRKSRC}/nwpw/libraryps && ${COPYTREE_SHARE} ${d} ${STAGEDIR}${DATADIR}/libraryps/ +.endfor + +.include <bsd.port.mk> Added: head/science/nwchem-data/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/nwchem-data/distinfo Sat Jan 26 22:00:10 2019 (r491314) @@ -0,0 +1,3 @@ +TIMESTAMP = 1548536801 +SHA256 (nwchemgit-nwchem-6.8.1.20190125-master-oct22_2018-71-g3d310890e_GH0.tar.gz) = 4788bd10cbbddb31c681bbfcb4a73df0b04aa3abc8182a61e0da6686d51add0e +SIZE (nwchemgit-nwchem-6.8.1.20190125-master-oct22_2018-71-g3d310890e_GH0.tar.gz) = 166947105 Added: head/science/nwchem-data/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/nwchem-data/pkg-descr Sat Jan 26 22:00:10 2019 (r491314) @@ -0,0 +1,6 @@ +The data package for NWChem, the quantum chemistry software. + +Data contains basis sets descriptions, pseudopotentials, various related +data libraries needed for NWChem operation. + +WWW: http://www.nwchem-sw.org/index.php/Main_Page Added: head/science/nwchem-data/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/nwchem-data/pkg-plist Sat Jan 26 22:00:10 2019 (r491314) @@ -0,0 +1,1437 @@ +%%DATADIR%%/data/amber_q/ABE.frg +%%DATADIR%%/data/amber_q/BNZ.frg +%%DATADIR%%/data/amber_q/BTH.frg +%%DATADIR%%/data/amber_q/BTH.sgm +%%DATADIR%%/data/amber_q/BTO.frg +%%DATADIR%%/data/amber_q/BTO.sgm +%%DATADIR%%/data/amber_q/BUT.frg +%%DATADIR%%/data/amber_q/BUT.sgm +%%DATADIR%%/data/amber_q/CA.frg +%%DATADIR%%/data/amber_q/CTR.frg +%%DATADIR%%/data/amber_q/Ca.sgm +%%DATADIR%%/data/amber_q/DTT.frg +%%DATADIR%%/data/amber_q/EAM.frg +%%DATADIR%%/data/amber_q/FUC.sgm +%%DATADIR%%/data/amber_q/G31.frg +%%DATADIR%%/data/amber_q/G61.frg +%%DATADIR%%/data/amber_q/G64.frg 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+%%DATADIR%%/libraries/may-cc-pvq+dz +%%DATADIR%%/libraries/may-cc-pvt+dz +%%DATADIR%%/libraries/mclean_chandler_vtz +%%DATADIR%%/libraries/mg3s +%%DATADIR%%/libraries/midi! +%%DATADIR%%/libraries/midi_huzinaga +%%DATADIR%%/libraries/mini_huzinaga +%%DATADIR%%/libraries/mini_scaled +%%DATADIR%%/libraries/minis-bsip1 +%%DATADIR%%/libraries/modified_lanl2dz +%%DATADIR%%/libraries/nasa_ames_ano +%%DATADIR%%/libraries/nasa_ames_ano2 +%%DATADIR%%/libraries/nasa_ames_cc-pcv5z +%%DATADIR%%/libraries/nasa_ames_cc-pcvqz +%%DATADIR%%/libraries/nasa_ames_cc-pcvtz +%%DATADIR%%/libraries/nasa_ames_cc-pv5z +%%DATADIR%%/libraries/nasa_ames_cc-pvqz +%%DATADIR%%/libraries/nasa_ames_cc-pvtz +%%DATADIR%%/libraries/nlo-v +%%DATADIR%%/libraries/nmr-dkh_tz2p *** DIFF OUTPUT TRUNCATED AT 1000 LINES ***
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