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New port: science/madness: Multiresolution adaptive numeric environment for scientific simulation

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This commit is contained in:
Yuri Victorovich 2018-08-27 07:56:14 +00:00
parent 7885c5309b
commit 809d82ae97
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=478180
8 changed files with 281 additions and 0 deletions
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1
science/Makefile
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@ -110,6 +110,7 @@
SUBDIR += libsvm-python
SUBDIR += libxc
SUBDIR += linsmith
SUBDIR += madness
SUBDIR += massxpert
SUBDIR += mbdyn
SUBDIR += mcstas

29
science/madness/Makefile Normal file
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@ -0,0 +1,29 @@
# $FreeBSD$
PORTNAME= madness
DISTVERSION= 0.10.1.20180823
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Multiresolution adaptive numeric environment for scientific simulation
LICENSE= GPLv2
LICENSE_FILE= ${WRKSRC}/LICENSE
BUILD_DEPENDS= libsysinfo>0:devel/libsysinfo
LIB_DEPENDS= libblas.so:math/blas \
liblapack.so:math/lapack \
libmpich.so:net/mpich2 \
libtbb.so:devel/tbb \
libtcmalloc.so:devel/google-perftools \
libxc.so:science/libxc
USES= cmake:outsource compiler:c++14-lang fortran localbase:ldflags
USE_GITHUB= yes
GH_ACCOUNT= m-a-d-n-e-s-s
GH_TAGNAME= ebb3fd7
USE_LDCONFIG= yes
CMAKE_ARGS= -DLAPACK_LIBRARIES:STRING="-L${LOCALBASE}/lib -llapack -lblas -L${LOCALBASE}/lib/gcc${GCC_DEFAULT} -lgcc_s"
.include <bsd.port.mk>

3
science/madness/distinfo Normal file
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@ -0,0 +1,3 @@
TIMESTAMP = 1535353560
SHA256 (m-a-d-n-e-s-s-madness-0.10.1.20180823-ebb3fd7_GH0.tar.gz) = fe1901c335dfcff9323f6a6fde528a5a10998c21d3c21d727040ece2ffb55118
SIZE (m-a-d-n-e-s-s-madness-0.10.1.20180823-ebb3fd7_GH0.tar.gz) = 6829265

11
science/madness/files/patch-src_CMakeLists.txt Normal file
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@ -0,0 +1,11 @@
--- src/CMakeLists.txt.orig 2018-08-27 06:57:22 UTC
+++ src/CMakeLists.txt
@@ -2,7 +2,7 @@
add_subdirectory(madness)
add_subdirectory(apps)
-add_subdirectory(examples)
+#add_subdirectory(examples)
install(FILES madness.h
DESTINATION "${MADNESS_INSTALL_INCLUDEDIR}"

22
science/madness/files/patch-src_madness_world_thread.cc Normal file
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@ -0,0 +1,22 @@
--- src/madness/world/thread.cc.orig 2018-08-24 00:32:22 UTC
+++ src/madness/world/thread.cc
@@ -44,6 +44,8 @@
#include <madness/world/atomicint.h>
#include <cstring>
#include <fstream>
+#include <sys/param.h>
+#include <sys/cpuset.h>
#if defined(HAVE_IBMBGQ) and defined(HPM)
extern "C" unsigned int HPM_Prof_init_thread(void);
@@ -248,8 +250,8 @@ namespace madness {
}
}
-#ifndef ON_A_MAC
- cpu_set_t mask;
+#if !defined(ON_A_MAC) && !defined(__FreeBSD__) // need to port to FreeBSD
+ cpuset_t mask;
CPU_ZERO(&mask);
for (int i=lo; i<=hi; ++i) CPU_SET(i,&mask);
if (sched_setaffinity(0, sizeof(mask), &mask) == -1) {

11
science/madness/files/patch-src_madness_world_worldmem.h Normal file
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@ -0,0 +1,11 @@
--- src/madness/world/worldmem.h.orig 2018-08-27 07:36:33 UTC
+++ src/madness/world/worldmem.h
@@ -49,7 +49,7 @@
#elif defined(ON_A_MAC)
#include <malloc/malloc.h>
#elif defined(X86_32)
-#include <malloc.h>
+#include <stdlib.h>
#elif defined(X86_64)
#include <sys/types.h>
#include <unistd.h>

14
science/madness/pkg-descr Normal file
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@ -0,0 +1,14 @@
MADNESS provides a high-level environment for the solution of integral and
differential equations in many dimensions using adaptive, fast methods with
guaranteed precision based on multi-resolution analysis and novel separated
representations. There are three main components to MADNESS. At the lowest
level is a new petascale parallel programming environment that increases
programmer productivity and code performance/scalability while maintaining
backward compatibility with current programming tools such as MPI and Global
Arrays. The numerical capabilities built upon the parallel tools provide a
high-level environment for composing and solving numerical problems in many
(1-6+) dimensions. Finally, built upon the numerical tools are new applications
with initial focus upon chemistry, atomic and molecular physics, material
science, and nuclear structure.
WWW: https://github.com/m-a-d-n-e-s-s/madness

190
science/madness/pkg-plist Normal file
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@ -0,0 +1,190 @@
bin/mcpfit
bin/moldft
bin/mraplot
bin/tdse
bin/tdse4
include/chem/AC.h
include/chem/CC2.h
include/chem/CCPotentials.h
include/chem/CCStructures.h
include/chem/CalculationParameters.h
include/chem/SCF.h
include/chem/SCFOperators.h
include/chem/SCFProtocol.h
include/chem/TDHF.h
include/chem/atomutil.h
include/chem/cheminfo.h
include/chem/corepotential.h
include/chem/correlationfactor.h
include/chem/electronic_correlation_factor.h
include/chem/gth_pseudopotential.h
include/chem/molecular_optimizer.h
include/chem/molecularbasis.h
include/chem/molecule.h
include/chem/molopt.h
include/chem/mp2.h
include/chem/nemo.h
include/chem/pcm.h
include/chem/potentialmanager.h
include/chem/projector.h
include/chem/vibanal.h
include/chem/xcfunctional.h
include/madness.h
include/madness/config.h
include/madness/constants.h
include/madness/external/muParser/muParser.h
include/madness/external/muParser/muParserBase.h
include/madness/external/muParser/muParserBytecode.h
include/madness/external/muParser/muParserCallback.h
include/madness/external/muParser/muParserDLL.h
include/madness/external/muParser/muParserDef.h
include/madness/external/muParser/muParserError.h
include/madness/external/muParser/muParserFixes.h
include/madness/external/muParser/muParserInt.h
include/madness/external/muParser/muParserStack.h
include/madness/external/muParser/muParserTest.h
include/madness/external/muParser/muParserToken.h
include/madness/external/muParser/muParserTokenReader.h
include/madness/external/tinyxml/tinystr.h
include/madness/external/tinyxml/tinyxml.h
include/madness/fortran_ctypes.h
include/madness/madness_config.h
include/madness/misc/cfft.h
include/madness/misc/interpolation_1d.h
include/madness/misc/misc.h
include/madness/misc/phandler.h
include/madness/misc/ran.h
include/madness/mra/adquad.h
include/madness/mra/convolution1d.h
include/madness/mra/derivative.h
include/madness/mra/displacements.h
include/madness/mra/funcdefaults.h
include/madness/mra/funcimpl.h
include/madness/mra/funcplot.h
include/madness/mra/function_common_data.h
include/madness/mra/function_factory.h
include/madness/mra/function_interface.h
include/madness/mra/functypedefs.h
include/madness/mra/gfit.h
include/madness/mra/indexit.h
include/madness/mra/key.h
include/madness/mra/lbdeux.h
include/madness/mra/leafop.h
include/madness/mra/legendre.h
include/madness/mra/mra.h
include/madness/mra/mraimpl.h
include/madness/mra/nonlinsol.h
include/madness/mra/operator.h
include/madness/mra/power.h
include/madness/mra/qmprop.h
include/madness/mra/sdf_domainmask.h
include/madness/mra/sdf_shape_3D.h
include/madness/mra/simplecache.h
include/madness/mra/twoscale.h
include/madness/mra/vmra.h
include/madness/mra/vmra1.h
include/madness/tensor/aligned.h
include/madness/tensor/basetensor.h
include/madness/tensor/cblas.h
include/madness/tensor/clapack.h
include/madness/tensor/clapack_fortran.h
include/madness/tensor/distributed_matrix.h
include/madness/tensor/elem.h
include/madness/tensor/gentensor.h
include/madness/tensor/mxm.h
include/madness/tensor/slice.h
include/madness/tensor/solvers.h
include/madness/tensor/srconf.h
include/madness/tensor/systolic.h
include/madness/tensor/tensor.h
include/madness/tensor/tensor_lapack.h
include/madness/tensor/tensor_macros.h
include/madness/tensor/tensor_spec.h
include/madness/tensor/tensorexcept.h
include/madness/tensor/tensoriter.h
include/madness/tensor/tensoriter_spec.h
include/madness/tensor/tensortrain.h
include/madness/tensor/type_data.h
include/madness/tensor/vector_factory.h
include/madness/tensor/vmath.h
include/madness/world/MADworld.h
include/madness/world/archive.h
include/madness/world/array_addons.h
include/madness/world/atomicint.h
include/madness/world/bgq_atomics.h
include/madness/world/binary_fstream_archive.h
include/madness/world/binsorter.h
include/madness/world/buffer_archive.h
include/madness/world/deferred_cleanup.h
include/madness/world/dependency_interface.h
include/madness/world/dist_cache.h
include/madness/world/distributed_id.h
include/madness/world/dqueue.h
include/madness/world/function_traits.h
include/madness/world/future.h
include/madness/world/group.h
include/madness/world/info.h
include/madness/world/madness_exception.h
include/madness/world/mem_func_wrapper.h
include/madness/world/meta.h
include/madness/world/mpi_archive.h
include/madness/world/nodefaults.h
include/madness/world/parallel_archive.h
include/madness/world/parsec.h
include/madness/world/posixmem.h
include/madness/world/print.h
include/madness/world/print_seq.h
include/madness/world/range.h
include/madness/world/safempi.h
include/madness/world/stack.h
include/madness/world/stubmpi.h
include/madness/world/taskfn.h
include/madness/world/text_fstream_archive.h
include/madness/world/thread.h
include/madness/world/timers.h
include/madness/world/type_traits.h
include/madness/world/uniqueid.h
include/madness/world/vector.h
include/madness/world/vector_archive.h
include/madness/world/world.h
include/madness/world/world_object.h
include/madness/world/world_task_queue.h
include/madness/world/worldam.h
include/madness/world/worlddc.h
include/madness/world/worldgop.h
include/madness/world/worldhash.h
include/madness/world/worldhashmap.h
include/madness/world/worldmem.h
include/madness/world/worldmpi.h
include/madness/world/worldmutex.h
include/madness/world/worldpapi.h
include/madness/world/worldprofile.h
include/madness/world/worldptr.h
include/madness/world/worldref.h
include/madness/world/worldrmi.h
include/madness/world/worldtypes.h
lib/cmake/madness/madness-config-version.cmake
lib/cmake/madness/madness-config.cmake
lib/cmake/madness/madness-targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/madness/madness-targets.cmake
lib/cmake/madness/madworld-targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/madness/madworld-targets.cmake
lib/libMADchem.so
lib/libMADlinalg.so
lib/libMADmisc.so
lib/libMADmra.so
lib/libMADmuparser.so
lib/libMADtensor.so
lib/libMADtinyxml.so
lib/libMADworld.so
lib/libmadness.so
libdata/pkgconfig/MADNESS.pc
%%DATADIR%%/0.10.1/data/6-31g
%%DATADIR%%/0.10.1/data/autocorr
%%DATADIR%%/0.10.1/data/coeffs
%%DATADIR%%/0.10.1/data/gaussleg
%%DATADIR%%/0.10.1/data/mcp
%%DATADIR%%/0.10.1/data/mcp2
%%DATADIR%%/0.10.1/data/mcp_guess
%%DATADIR%%/0.10.1/data/sto-3g
%%DATADIR%%/0.10.1/data/sto-6g