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New port: science/latte: Quantum chemistry: Density functional tight binding molecular dynamics

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This commit is contained in:
Yuri Victorovich 2018-10-31 23:05:37 +00:00
parent a1e4f0b53e
commit 2d3197b992
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=483624
4 changed files with 60 additions and 0 deletions
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1
science/Makefile
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@ -108,6 +108,7 @@
SUBDIR += kst2
SUBDIR += lammps
SUBDIR += lamprop
SUBDIR += latte
SUBDIR += libaec
SUBDIR += libccp4
SUBDIR += libcint

44
science/latte/Makefile Normal file
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@ -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>

3
science/latte/distinfo Normal file
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@ -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

12
science/latte/pkg-descr Normal file
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@ -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