svn commit: r483624 - in head/science: . latte

[Yuri Victorovich]

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 at 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