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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2018-10-31 23:05:37 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2018-10-31 23:05:37 +0000 |
| commit | 2d3197b9926048f887e68aec23c2e19438c3a90d (patch) | |
| tree | b477993e12baa2096750d2d2afaa51ddf4a5e07f | |
| parent | a1e4f0b53ebbad976ee8da8814dba3282d7cb748 (diff) | |
| download | ports-2d3197b9926048f887e68aec23c2e19438c3a90d.tar.gz ports-2d3197b9926048f887e68aec23c2e19438c3a90d.zip | |
New port: science/latte: Quantum chemistry: Density functional tight binding molecular dynamics
Notes
Notes:
svn path=/head/; revision=483624
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/latte/Makefile | 44 | ||||
| -rw-r--r-- | science/latte/distinfo | 3 | ||||
| -rw-r--r-- | science/latte/pkg-descr | 12 |
4 files changed, 60 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index 1b3c8bcbeeec..787cce80549f 100644 --- a/science/Makefile +++ b/science/Makefile @@ -108,6 +108,7 @@ SUBDIR += kst2 SUBDIR += lammps SUBDIR += lamprop + SUBDIR += latte SUBDIR += libaec SUBDIR += libccp4 SUBDIR += libcint diff --git a/science/latte/Makefile b/science/latte/Makefile new file mode 100644 index 000000000000..d218af9617d8 --- /dev/null +++ b/science/latte/Makefile @@ -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> diff --git a/science/latte/distinfo b/science/latte/distinfo new file mode 100644 index 000000000000..bf4e2adc38d3 --- /dev/null +++ b/science/latte/distinfo @@ -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 diff --git a/science/latte/pkg-descr b/science/latte/pkg-descr new file mode 100644 index 000000000000..9508cb84585a --- /dev/null +++ b/science/latte/pkg-descr @@ -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 |