Date: Wed, 31 Oct 2018 23:05:37 +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: r483624 - in head/science: . latte Message-ID: <201810312305.w9VN5baI009329@repo.freebsd.org>
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Author: yuri Date: Wed Oct 31 23:05:37 2018 New Revision: 483624 URL: https://svnweb.freebsd.org/changeset/ports/483624 Log: New port: science/latte: Quantum chemistry: Density functional tight binding molecular dynamics Added: head/science/latte/ head/science/latte/Makefile (contents, props changed) head/science/latte/distinfo (contents, props changed) head/science/latte/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Wed Oct 31 23:05:36 2018 (r483623) +++ head/science/Makefile Wed Oct 31 23:05:37 2018 (r483624) @@ -108,6 +108,7 @@ SUBDIR += kst2 SUBDIR += lammps SUBDIR += lamprop + SUBDIR += latte SUBDIR += libaec SUBDIR += libccp4 SUBDIR += libcint Added: head/science/latte/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/latte/Makefile Wed Oct 31 23:05:37 2018 (r483624) @@ -0,0 +1,44 @@ +# $FreeBSD$ + +PORTNAME= latte +DISTVERSIONPREFIX= v +DISTVERSION= 1.2.1 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Quantum chemistry: Density functional tight binding molecular dynamics + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/LICENSE_GPL-2.0 + +USES= blaslapack:openblas cmake:outsource,noninja fortran shebangfix +SHEBANG_FILES= tests/run_test.sh +USE_GITHUB= yes +GH_ACCOUNT= lanl +GH_PROJECT= ${PORTNAME:tu} +USE_LDCONFIG= yes + +CMAKE_SOURCE_PATH= ${WRKSRC}/cmake +CMAKE_ON= BUILD_SHARED_LIBS +CMAKE_ARGS= -DBLA_VENDOR:STRING="OpenBLAS" + +OPTIONS_DEFINE= DBCSR OPENMP MPI # TODO PROGRESS needs to be ported +OPTIONS_DEFAULT= OPENMP MPI + +DBCSR_DESC= Use distributed block compressed sparse row matrix library +DBCSR_CMAKE_BOOL= DBCSR_OPT +DBCSR_LIB_DEPENDS= libdbcsr.so:math/dbcsr +DBCSR_BROKEN= see https://github.com/lanl/LATTE/issues/92 + +OPENMP_CMAKE_BOOL= OPENMP +OPENMP_LIB_DEPENDS= libomp.so:devel/openmp + +MPI_CMAKE_BOOL= DO_MPI +MPI_LIB_DEPENDS= libmpi.so:net/openmpi +MPI_LDFLAGS= ${LOCALBASE}/mpi/openmpi/lib/libmpi_mpifh.so +MPI_PLIST_FILES= bin/LATTE_MPI_DOUBLE +MPI_PLIST_FILES_OFF= bin/LATTE_DOUBLE + +PLIST_FILES= lib/liblatte.so + +.include <bsd.port.mk> Added: head/science/latte/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/latte/distinfo Wed Oct 31 23:05:37 2018 (r483624) @@ -0,0 +1,3 @@ +TIMESTAMP = 1540963082 +SHA256 (lanl-LATTE-v1.2.1_GH0.tar.gz) = 343f28174365bd2185ff957038ac727d33659ef1bdf82f11af5603af3d943f2c +SIZE (lanl-LATTE-v1.2.1_GH0.tar.gz) = 6673701 Added: head/science/latte/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/latte/pkg-descr Wed Oct 31 23:05:37 2018 (r483624) @@ -0,0 +1,12 @@ +A molecular dynamics package based around self-consistent-charge density +functional tight binding theory. + +Features: +* Forces computed at the SCC-DFTB level. +* Provides forces and the potential component of the total energy. +* Integrates the electronic degrees of freedom (XL) (provides charges). +* Solves the electronic structure of the system. +* Several solvers such as SP2, Truncated SP2, Chebyshev polynomial + expansion, etc. + +WWW: https://github.com/lanl/LATTE
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