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New port: science/nwchem-data: Data for NWChem, the computational chemistry software

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Split out data from science/nwchem to facilitate flavor creation there.
This commit is contained in:
Yuri Victorovich 2019-01-26 22:00:10 +00:00
parent 6de3d6383a
commit e6fb77ce12
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=491314
6 changed files with 49 additions and 8 deletions
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1
science/Makefile
View File

@ -163,6 +163,7 @@
SUBDIR += netcdf-fortran
SUBDIR += nifticlib
SUBDIR += nwchem
SUBDIR += nwchem-data
SUBDIR += octopus
SUBDIR += openbabel
SUBDIR += openkim

35
science/nwchem-data/Makefile Normal file
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@ -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>

3
science/nwchem-data/distinfo Normal file
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@ -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

6
science/nwchem-data/pkg-descr Normal file
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@ -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

2
science/nwchem/pkg-plist → science/nwchem-data/pkg-plist
View File

@ -1,5 +1,3 @@
bin/nwchem
etc/nwchemrc
%%DATADIR%%/data/amber_q/ABE.frg
%%DATADIR%%/data/amber_q/BNZ.frg
%%DATADIR%%/data/amber_q/BTH.frg

10
science/nwchem/Makefile
View File

@ -2,6 +2,7 @@
PORTNAME= nwchem
PORTVERSION= 6.8.1.20190125
PORTREVISION= 1
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
@ -16,6 +17,7 @@ BUILD_DEPENDS= bash:shells/bash
LIB_DEPENDS= libblas.so:math/blas \
libga.so:devel/ga \
libmpich.so:net/mpich
RUN_DEPENDS= nwchem-data>0:science/nwchem-data
USES= fortran gmake ${ARCH_64BIT:S/^$/perl5/:S/64//} shebangfix
SHEBANG_FILES= ../contrib/distro-tools/build_* ../contrib/add_*
@ -36,6 +38,8 @@ WRKSRC_SUBDIR= src
BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT}
PLIST_FILES= bin/nwchem etc/nwchemrc
post-extract:
@${RM} ${WRKSRC}/atomscf/src.orig
@ -50,11 +54,5 @@ pre-build:
do-install:
${INSTALL_DATA} ${WRKDIR}/nwchemrc ${STAGEDIR}${PREFIX}/etc/nwchemrc
${INSTALL_PROGRAM} ${WRKSRC}/../bin/LINUX${ARCH_64BIT}/${PORTNAME} ${STAGEDIR}${PREFIX}/bin/${PORTNAME}
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>