Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 454739) +++ head/science/Makefile (revision 454740) @@ -1,206 +1,207 @@ # $FreeBSD$ # COMMENT = Scientific ports SUBDIR += 2d-rewriter SUBDIR += InsightToolkit SUBDIR += R-cran-AMORE SUBDIR += R-cran-DCluster SUBDIR += R-cran-Epi SUBDIR += R-cran-bayesm SUBDIR += R-cran-cmprsk SUBDIR += R-cran-e1071 SUBDIR += R-cran-eco SUBDIR += R-cran-epicalc SUBDIR += R-cran-etm SUBDIR += R-cran-kernlab SUBDIR += R-cran-snow SUBDIR += R-cran-som SUBDIR += R-cran-udunits2 SUBDIR += afni SUBDIR += avogadro SUBDIR += bddsolve SUBDIR += bft SUBDIR += bodr SUBDIR += brian SUBDIR += buddy SUBDIR += cdcl SUBDIR += cdf SUBDIR += cdo SUBDIR += cgnslib SUBDIR += cgribex SUBDIR += checkmol SUBDIR += chemical-mime-data + SUBDIR += chemps2 SUBDIR += chemtool SUBDIR += chemtool-devel SUBDIR += clhep SUBDIR += colt SUBDIR += crf++ SUBDIR += dcl SUBDIR += devisor SUBDIR += dkh SUBDIR += dlpoly-classic SUBDIR += ecs SUBDIR += epte SUBDIR += erd SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += fvm SUBDIR += gchemutils SUBDIR += gdma SUBDIR += getdp SUBDIR += ghemical SUBDIR += ghmm SUBDIR += gnudatalanguage SUBDIR += gramps SUBDIR += grib_api SUBDIR += gromacs SUBDIR += gsmc SUBDIR += gtamsanalyzer SUBDIR += gwyddion SUBDIR += h5utils SUBDIR += harminv SUBDIR += hdf SUBDIR += hdf5 SUBDIR += hdf5-18 SUBDIR += hs-bio SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kst2 SUBDIR += lamprop SUBDIR += libaec SUBDIR += libctl SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libghemical SUBDIR += libint SUBDIR += libkml SUBDIR += liblinear SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libxc SUBDIR += linsmith SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += medit SUBDIR += meep SUBDIR += mei SUBDIR += metaf2xml SUBDIR += minc2 SUBDIR += mol2ps SUBDIR += mpb SUBDIR += mpqc SUBDIR += mpqc-mpich SUBDIR += ncs SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += openbabel SUBDIR += openkim SUBDIR += orthanc SUBDIR += orthanc-dicomweb SUBDIR += orthanc-postgresql SUBDIR += orthanc-webviewer SUBDIR += p5-Algorithm-SVMLight SUBDIR += p5-Chemistry-3DBuilder SUBDIR += p5-Chemistry-Bond-Find SUBDIR += p5-Chemistry-Canonicalize SUBDIR += p5-Chemistry-Elements SUBDIR += p5-Chemistry-File-MDLMol SUBDIR += p5-Chemistry-File-Mopac SUBDIR += p5-Chemistry-File-PDB SUBDIR += p5-Chemistry-File-SLN SUBDIR += p5-Chemistry-File-SMARTS SUBDIR += p5-Chemistry-File-SMILES SUBDIR += p5-Chemistry-File-VRML SUBDIR += p5-Chemistry-File-XYZ SUBDIR += p5-Chemistry-FormulaPattern SUBDIR += p5-Chemistry-InternalCoords SUBDIR += p5-Chemistry-Isotope SUBDIR += p5-Chemistry-MacroMol SUBDIR += p5-Chemistry-MidasPattern SUBDIR += p5-Chemistry-Mok SUBDIR += p5-Chemistry-Mol SUBDIR += p5-Chemistry-Pattern SUBDIR += p5-Chemistry-Reaction SUBDIR += p5-Chemistry-Ring SUBDIR += p5-Geo-BUFR SUBDIR += p5-Geo-Coordinates-Converter SUBDIR += p5-Geo-Coordinates-Converter-iArea SUBDIR += p5-Geo-ReadGRIB SUBDIR += p5-Geo-WebService-Elevation-USGS SUBDIR += p5-Mcstas-Tools SUBDIR += p5-PerlMol SUBDIR += p5-Physics-Unit SUBDIR += paje SUBDIR += paraview SUBDIR += pcmsolver SUBDIR += pnetcdf SUBDIR += psychopy SUBDIR += pulseview SUBDIR += py-DendroPy SUBDIR += py-cdo SUBDIR += py-coards SUBDIR += py-h5py SUBDIR += py-hcluster SUBDIR += py-mdp SUBDIR += py-mlpy SUBDIR += py-netCDF4 SUBDIR += py-obspy SUBDIR += py-paida SUBDIR += py-pupynere SUBDIR += py-pyaixi SUBDIR += py-pydicom SUBDIR += py-pysal SUBDIR += py-pyteomics SUBDIR += py-pyteomics.biolccc SUBDIR += py-qspin SUBDIR += py-scikit-fuzzy SUBDIR += py-scikit-learn SUBDIR += py-scikit-sparse SUBDIR += py-scimath SUBDIR += py-scipy SUBDIR += py-scoria SUBDIR += py-tensorflow SUBDIR += py-ws2300 SUBDIR += pybrain SUBDIR += pycdf SUBDIR += pynn SUBDIR += qcl SUBDIR += qtresistors SUBDIR += rubygem-ai4r SUBDIR += rubygem-cdo SUBDIR += rubygem-ruby-dcl SUBDIR += rubygem-ruby-netcdf SUBDIR += sigrok-cli SUBDIR += sigrok-firmware SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo SUBDIR += simlib SUBDIR += simsmith SUBDIR += step SUBDIR += svmlight SUBDIR += szip SUBDIR += tfel SUBDIR += udunits SUBDIR += v_sim SUBDIR += veusz SUBDIR += vmd SUBDIR += voro++ SUBDIR += xfce4-equake-plugin SUBDIR += xmakemol .include Index: head/science/chemps2/Makefile =================================================================== --- head/science/chemps2/Makefile (nonexistent) +++ head/science/chemps2/Makefile (revision 454740) @@ -0,0 +1,28 @@ +# $FreeBSD$ + +PORTNAME= CheMPS2 +DISTVERSIONPREFIX= v +DISTVERSION= 1.8.4-12 +DISTVERSIONSUFFIX= -g55d6b381 +CATEGORIES= science + +MAINTAINER= yuri@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 Property changes on: head/science/chemps2/Makefile ___________________________________________________________________ Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:keywords ## -0,0 +1 ## +FreeBSD=%H \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/chemps2/distinfo =================================================================== --- head/science/chemps2/distinfo (nonexistent) +++ head/science/chemps2/distinfo (revision 454740) @@ -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 Property changes on: head/science/chemps2/distinfo ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/chemps2/files/patch-CMakeLists.txt =================================================================== --- head/science/chemps2/files/patch-CMakeLists.txt (nonexistent) +++ head/science/chemps2/files/patch-CMakeLists.txt (revision 454740) @@ -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 >>> + Property changes on: head/science/chemps2/files/patch-CMakeLists.txt ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/chemps2/pkg-descr =================================================================== --- head/science/chemps2/pkg-descr (nonexistent) +++ head/science/chemps2/pkg-descr (revision 454740) @@ -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 Property changes on: head/science/chemps2/pkg-descr ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property Index: head/science/chemps2/pkg-plist =================================================================== --- head/science/chemps2/pkg-plist (nonexistent) +++ head/science/chemps2/pkg-plist (revision 454740) @@ -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 Property changes on: head/science/chemps2/pkg-plist ___________________________________________________________________ Added: fbsd:nokeywords ## -0,0 +1 ## +yes \ No newline at end of property Added: svn:eol-style ## -0,0 +1 ## +native \ No newline at end of property Added: svn:mime-type ## -0,0 +1 ## +text/plain \ No newline at end of property