svn commit: r477927 - in head/science: . nwchem
Yuri Victorovich
yuri at FreeBSD.org
Thu Aug 23 22:00:35 UTC 2018
Author: yuri
Date: Thu Aug 23 22:00:33 2018
New Revision: 477927
URL: https://svnweb.freebsd.org/changeset/ports/477927
Log:
New port: science/nwchem: High-performance computational chemistry sotware
Added:
head/science/nwchem/
head/science/nwchem/Makefile (contents, props changed)
head/science/nwchem/distinfo (contents, props changed)
head/science/nwchem/pkg-descr (contents, props changed)
Modified:
head/science/Makefile
Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile Thu Aug 23 21:29:11 2018 (r477926)
+++ head/science/Makefile Thu Aug 23 22:00:33 2018 (r477927)
@@ -130,6 +130,7 @@
SUBDIR += netcdf-cxx
SUBDIR += netcdf-fortran
SUBDIR += nifticlib
+ SUBDIR += nwchem
SUBDIR += openbabel
SUBDIR += openkim
SUBDIR += openstructure
Added: head/science/nwchem/Makefile
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/nwchem/Makefile Thu Aug 23 22:00:33 2018 (r477927)
@@ -0,0 +1,58 @@
+# $FreeBSD$
+
+PORTNAME= nwchem
+DISTVERSION= 6.8.1-release-94
+DISTVERSIONSUFFIX= -g1a262862b
+CATEGORIES= science
+
+MAINTAINER= yuri at 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>
Added: head/science/nwchem/distinfo
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/nwchem/distinfo Thu Aug 23 22:00:33 2018 (r477927)
@@ -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
Added: head/science/nwchem/pkg-descr
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/nwchem/pkg-descr Thu Aug 23 22:00:33 2018 (r477927)
@@ -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
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