kpriv/freebsd-ports
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity

New port: science/nwchem: High-performance computational chemistry sotware

Browse source
This commit is contained in:
Yuri Victorovich 2018-08-23 22:00:33 +00:00
parent 7050f83d84
commit 34cc8b045a
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=477927
4 changed files with 77 additions and 0 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

1
science/Makefile
View file

@ -130,6 +130,7 @@
SUBDIR += netcdf-cxx
SUBDIR += netcdf-fortran
SUBDIR += nifticlib
SUBDIR += nwchem
SUBDIR += openbabel
SUBDIR += openkim
SUBDIR += openstructure

58
science/nwchem/Makefile Normal file
View file

@ -0,0 +1,58 @@
# $FreeBSD$
PORTNAME= nwchem
DISTVERSION= 6.8.1-release-94
DISTVERSIONSUFFIX= -g1a262862b
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= High-performance computational chemistry sotware
LICENSE= ECL20
LICENSE_NAME= Educational Community License (ECL) 2.0
LICENSE_FILE= ${WRKSRC}/../LICENSE.TXT
LICENSE_PERMS= dist-mirror dist-sell pkg-mirror pkg-sell auto-accept
BROKEN_i386= Compiling basis.F... f951: sorry, unimplemented: 64-bit mode not compiled in
BUILD_DEPENDS= bash:shells/bash
LIB_DEPENDS= libblas.so:math/blas \
libga.so:devel/ga \
libmpich.so:net/mpich2
USES= fortran gmake shebangfix
SHEBANG_FILES= ../contrib/distro-tools/build_* ../contrib/add_*
SHEBANG_GLOB= *.sh
USE_GITHUB= yes
GH_ACCOUNT= nwchemgit
MAKEFILE= GNUmakefile
MAKE_ENV= NWCHEM_TOP=${WRKSRC}/.. NWCHEM_MODULES=all NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX64 USE_MPI=Y USE_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} BLAS_SIZE=4
SUB_FILES= nwchemrc
WRKSRC_SUBDIR= src
BINARY_ALIAS= gcc=${CC}
post-install:
@${REINPLACE_CMD} 's|nwchrc="/etc/nwchemrc"|nwchrc="${PREFIX}/etc/nwchemrc"|' ${WRKSRC}/util/util_nwchemrc.F
do-install:
${INSTALL_DATA} ${WRKDIR}/nwchemrc ${STAGEDIR}${PREFIX}/etc/nwchemrc
${INSTALL_PROGRAM} ${WRKSRC}/../bin/LINUX64/${PORTNAME} ${STAGEDIR}${PREFIX}/bin/${PORTNAME}.shadow
@(echo "#!/bin/sh"; \
echo ""; \
echo "if ! [ -f ~/.nwchemrc ]; then"; \
echo " cp ${PREFIX}/etc/nwchemrc ~/.nwchemrc"; \
echo "fi"; \
echo ""; \
echo "LD_PRELOAD=${PREFIX}/lib/gcc${GCC_DEFAULT}/libgcc_s.so ${PREFIX}/bin/${PORTNAME}.shadow \""$$"@\"" \
) > ${STAGEDIR}${PREFIX}/bin/${PORTNAME}
@${CHMOD} +x ${STAGEDIR}${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>

3
science/nwchem/distinfo Normal file
View file

@ -0,0 +1,3 @@
TIMESTAMP = 1535055945
SHA256 (nwchemgit-nwchem-6.8.1-release-94-g1a262862b_GH0.tar.gz) = 5fed2b0941964e00112a192451a52423475fa0724e7e8268042143de72565885
SIZE (nwchemgit-nwchem-6.8.1-release-94-g1a262862b_GH0.tar.gz) = 165051448

15
science/nwchem/pkg-descr Normal file
View file

@ -0,0 +1,15 @@
NWChem aims to provide its users with computational chemistry tools that are
scalable both in their ability to treat large scientific computational chemistry
problems efficiently, and in their use of available parallel computing resources
from high-performance parallel supercomputers to conventional workstation
clusters.
NWChem software can handle:
* Biomolecules, nanostructures, and solid-state
* From quantum to classical, and all combinations
* Ground and excited-states
* Gaussian basis functions or plane-waves
* Scaling from one to thousands of processors
* Properties and relativistic effects
WWW: http://www.nwchem-sw.org/index.php/Main_Page