svn commit: r454740 - in head/science: . chemps2 chemps2/files

Yuri Victorovich yuri at FreeBSD.org
Thu Nov 23 05:58:53 UTC 2017 

Author: yuri
Date: Thu Nov 23 05:58:51 2017
New Revision: 454740
URL: https://svnweb.freebsd.org/changeset/ports/454740

Log:
  New port: science/chemps2: Spin-adapted implementation of DMRG for ab initio quantum chemistry
  
  Approved by:	tcberner (mentor)
  Differential Revision:	https://reviews.freebsd.org/D13100

Added:
  head/science/chemps2/
  head/science/chemps2/Makefile   (contents, props changed)
  head/science/chemps2/distinfo   (contents, props changed)
  head/science/chemps2/files/
  head/science/chemps2/files/patch-CMakeLists.txt   (contents, props changed)
  head/science/chemps2/pkg-descr   (contents, props changed)
  head/science/chemps2/pkg-plist   (contents, props changed)
Modified:
  head/science/Makefile

Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile	Thu Nov 23 05:48:20 2017	(r454739)
+++ head/science/Makefile	Thu Nov 23 05:58:51 2017	(r454740)
@@ -32,6 +32,7 @@
     SUBDIR += cgribex
     SUBDIR += checkmol
     SUBDIR += chemical-mime-data
+    SUBDIR += chemps2
     SUBDIR += chemtool
     SUBDIR += chemtool-devel
     SUBDIR += clhep

Added: head/science/chemps2/Makefile
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/chemps2/Makefile	Thu Nov 23 05:58:51 2017	(r454740)
@@ -0,0 +1,28 @@
+# $FreeBSD$
+
+PORTNAME=	CheMPS2
+DISTVERSIONPREFIX=	v
+DISTVERSION=	1.8.4-12
+DISTVERSIONSUFFIX=	-g55d6b381
+CATEGORIES=	science
+
+MAINTAINER=	yuri at FreeBSD.org
+COMMENT=	Spin-adapted implementation of DMRG for ab initio quantum chemistry
+
+LICENSE=	GPLv2
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+LIB_DEPENDS=	libhdf5.so:science/hdf5 \
+		libsz.so:science/szip
+
+USES=		blaslapack:openblas cmake:outsource fortran
+USE_GITHUB=	yes
+GH_ACCOUNT=	SebWouters
+
+CMAKE_ARGS+=	-DSHARED_ONLY:BOOL=ON
+CMAKE_ARGS+=	-DENABLE_TESTS:BOOL=OFF
+CMAKE_ARGS+=	-DENABLE_XHOST:BOOL=OFF # shouldn't optimize the port in case of central build
+CMAKE_ARGS+=	-DENABLE_OPENMP:BOOL=OFF # find_package(OpenMP) is broken since the merge into cmake: bug#223678
+CMAKE_ARGS+=	-DLAPACK_LIBRARIES="-lopenblas" # can't find it using find_package for some reason
+
+.include <bsd.port.mk>

Added: head/science/chemps2/distinfo
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/chemps2/distinfo	Thu Nov 23 05:58:51 2017	(r454740)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1510730234
+SHA256 (SebWouters-CheMPS2-v1.8.4-12-g55d6b381_GH0.tar.gz) = 8bc7d71335a71575cb7db6e5ebc61ce9d262efb385c97cb736bcfd6c88425ae3
+SIZE (SebWouters-CheMPS2-v1.8.4-12-g55d6b381_GH0.tar.gz) = 1256061

Added: head/science/chemps2/files/patch-CMakeLists.txt
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/chemps2/files/patch-CMakeLists.txt	Thu Nov 23 05:58:51 2017	(r454740)
@@ -0,0 +1,28 @@
+--- CMakeLists.txt.orig	2017-03-28 19:11:42 UTC
++++ CMakeLists.txt
+@@ -78,15 +78,17 @@ endif()
+ 
+ # <<<  Enable inter-parts / link-time optimization  >>>
+ 
+-check_cxx_compiler_flag (-ipo HAS_IPO)
+-if (HAS_IPO)
+-    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -ipo")
+-endif()
++# clang doesn't support -ipo
++#check_cxx_compiler_flag (-ipo HAS_IPO)
++#if (HAS_IPO)
++#    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -ipo")
++#endif()
+ 
+-check_cxx_compiler_flag (-flto HAS_FLTO)
+-if (HAS_FLTO)
+-    set (CMAKE_CXX_FLAGS "-flto ${CMAKE_CXX_FLAGS}")
+-endif()
++# -flto causes clang to produce binary ll code, which isn't what is expected
++#check_cxx_compiler_flag (-flto HAS_FLTO)
++#if (HAS_FLTO)
++#    set (CMAKE_CXX_FLAGS "-flto ${CMAKE_CXX_FLAGS}")
++#endif()
+ 
+ # <<<  Enable generic  >>>
+ 

Added: head/science/chemps2/pkg-descr
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/chemps2/pkg-descr	Thu Nov 23 05:58:51 2017	(r454740)
@@ -0,0 +1,13 @@
+CheMPS2 is a scientific library which contains a spin-adapted implementation
+of the density matrix renormalization group (DMRG) for ab initio quantum
+chemistry. This wavefunction method allows to obtain numerical accuracy in
+active spaces beyond the capabilities of full configuration interaction (FCI),
+and allows to extract the 2-, 3-, and 4-particle reduced density matrices
+(2-, 3- and 4-RDM) of the active space.
+
+For general active spaces up to 40 electrons in 40 orbitals can be handled with
+DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals.
+The 2-RDM of these active spaces can also be easily extracted, while the 3- and
+4-RDM are limited to about 28 orbitals.
+
+WWW: https://github.com/SebWouters/CheMPS2

Added: head/science/chemps2/pkg-plist
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/chemps2/pkg-plist	Thu Nov 23 05:58:51 2017	(r454740)
@@ -0,0 +1,59 @@
+bin/chemps2
+include/chemps2/CASPT2.h
+include/chemps2/CASSCF.h
+include/chemps2/ConjugateGradient.h
+include/chemps2/ConvergenceScheme.h
+include/chemps2/Correlations.h
+include/chemps2/Cumulant.h
+include/chemps2/DIIS.h
+include/chemps2/DMRG.h
+include/chemps2/DMRGSCFindices.h
+include/chemps2/DMRGSCFintegrals.h
+include/chemps2/DMRGSCFmatrix.h
+include/chemps2/DMRGSCFoptions.h
+include/chemps2/DMRGSCFrotations.h
+include/chemps2/DMRGSCFunitary.h
+include/chemps2/DMRGSCFwtilde.h
+include/chemps2/Davidson.h
+include/chemps2/EdmistonRuedenberg.h
+include/chemps2/Excitation.h
+include/chemps2/FCI.h
+include/chemps2/FourIndex.h
+include/chemps2/Hamiltonian.h
+include/chemps2/Heff.h
+include/chemps2/Initialize.h
+include/chemps2/Irreps.h
+include/chemps2/Lapack.h
+include/chemps2/MPIchemps2.h
+include/chemps2/Molden.h
+include/chemps2/MyHDF5.h
+include/chemps2/Options.h
+include/chemps2/Problem.h
+include/chemps2/Sobject.h
+include/chemps2/Special.h
+include/chemps2/SyBookkeeper.h
+include/chemps2/Tensor.h
+include/chemps2/Tensor3RDM.h
+include/chemps2/TensorF0.h
+include/chemps2/TensorF1.h
+include/chemps2/TensorGYZ.h
+include/chemps2/TensorKM.h
+include/chemps2/TensorL.h
+include/chemps2/TensorO.h
+include/chemps2/TensorOperator.h
+include/chemps2/TensorQ.h
+include/chemps2/TensorS0.h
+include/chemps2/TensorS1.h
+include/chemps2/TensorT.h
+include/chemps2/TensorX.h
+include/chemps2/ThreeDM.h
+include/chemps2/TwoDM.h
+include/chemps2/TwoIndex.h
+include/chemps2/Wigner.h
+lib/libchemps2.so
+lib/libchemps2.so.2
+share/cmake/CheMPS2/CheMPS2Config.cmake
+share/cmake/CheMPS2/CheMPS2ConfigVersion.cmake
+share/cmake/CheMPS2/CheMPS2Targets-shared-%%CMAKE_BUILD_TYPE%%.cmake
+share/cmake/CheMPS2/CheMPS2Targets-shared.cmake
+share/cmake/CheMPS2/FindTargetHDF5.cmake

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