Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 481518) +++ head/science/Makefile (revision 481519) @@ -1,292 +1,293 @@ # $FreeBSD$ # COMMENT = Scientific ports SUBDIR += 2d-rewriter SUBDIR += ALPSCore SUBDIR += InsightToolkit SUBDIR += MOOSE-neural-simulator SUBDIR += PETSc 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-fastICA SUBDIR += R-cran-kernlab SUBDIR += R-cran-snow SUBDIR += R-cran-som SUBDIR += R-cran-udunits2 SUBDIR += abinit SUBDIR += afni SUBDIR += aircraft-datcom SUBDIR += antioch SUBDIR += atom SUBDIR += atompaw SUBDIR += avogadro SUBDIR += bagel 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 += chrono SUBDIR += clhep SUBDIR += clipper SUBDIR += colt SUBDIR += coot SUBDIR += cp2k SUBDIR += crf++ SUBDIR += dalton SUBDIR += datawarrior SUBDIR += dcl SUBDIR += devisor SUBDIR += dft_tools SUBDIR += dftbplus SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += dlpoly-classic SUBDIR += eccodes SUBDIR += ecs SUBDIR += elk SUBDIR += epte SUBDIR += erd SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab SUBDIR += fleur SUBDIR += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += fvm SUBDIR += gabedit 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 += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jdftx SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kalzium-kde4 SUBDIR += kst2 SUBDIR += lammps SUBDIR += lamprop SUBDIR += libaec SUBDIR += libccp4 SUBDIR += libcint SUBDIR += libctl SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libghemical SUBDIR += libgridxc SUBDIR += libint SUBDIR += libint2 SUBDIR += libkml SUBDIR += liblinear SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libxc SUBDIR += linsmith SUBDIR += lm SUBDIR += luscus SUBDIR += madness SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += mdynamix SUBDIR += medit SUBDIR += meep SUBDIR += mei SUBDIR += metaf2xml SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mol2ps SUBDIR += molgif SUBDIR += mpb SUBDIR += mpqc SUBDIR += msms SUBDIR += multiwfn SUBDIR += namd SUBDIR += ncs SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nwchem SUBDIR += octopus SUBDIR += openbabel SUBDIR += openkim SUBDIR += openmx SUBDIR += openstructure 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-PyFR SUBDIR += py-MDAnalysis SUBDIR += py-MDAnalysisTests SUBDIR += py-OpenFermion SUBDIR += py-PyQuante SUBDIR += py-ScientificPython SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-ase SUBDIR += py-cdo SUBDIR += py-chempy SUBDIR += py-coards SUBDIR += py-dlib SUBDIR += py-gpaw SUBDIR += py-gsd SUBDIR += py-h5py SUBDIR += py-hcluster SUBDIR += py-kinematics SUBDIR += py-mdp SUBDIR += py-mlpy SUBDIR += py-mmtf-python SUBDIR += py-molmod SUBDIR += py-netCDF4 SUBDIR += py-obspy SUBDIR += py-openpiv SUBDIR += py-paida SUBDIR += py-phono3py SUBDIR += py-phonopy SUBDIR += py-pupynere SUBDIR += py-pyaixi SUBDIR += py-pydicom SUBDIR += py-pymatgen SUBDIR += py-pymol SUBDIR += py-pyosf SUBDIR += py-pysal SUBDIR += py-pyteomics SUBDIR += py-pyteomics.biolccc SUBDIR += py-qspin SUBDIR += py-quantities SUBDIR += py-rmf SUBDIR += py-scikit-fuzzy SUBDIR += py-scikit-learn SUBDIR += py-scikit-sparse SUBDIR += py-scimath SUBDIR += py-scipy SUBDIR += py-scoria SUBDIR += py-spglib SUBDIR += py-veusz SUBDIR += py-ws2300 SUBDIR += pybrain SUBDIR += pycdf SUBDIR += pynn SUBDIR += qbox SUBDIR += qcl SUBDIR += qmcpack SUBDIR += qtresistors SUBDIR += quantum-espresso SUBDIR += qwalk SUBDIR += rdkit SUBDIR += rmf SUBDIR += rubygem-ai4r SUBDIR += rubygem-cdo SUBDIR += rubygem-rgeo SUBDIR += rubygem-rgeo-geojson SUBDIR += rubygem-rgeo-proj4 SUBDIR += rubygem-rgeo-shapefile SUBDIR += rubygem-ruby-dcl SUBDIR += rubygem-ruby-netcdf SUBDIR += siesta SUBDIR += sigrok-cli SUBDIR += sigrok-firmware SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo + SUBDIR += simint SUBDIR += simlib SUBDIR += simsmith SUBDIR += spglib SUBDIR += step SUBDIR += step-kde4 SUBDIR += svmlight SUBDIR += szip SUBDIR += teem SUBDIR += tfel SUBDIR += tinker SUBDIR += triqs SUBDIR += udunits SUBDIR += v_sim SUBDIR += vmd SUBDIR += voro++ SUBDIR += wannier90 SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xfce4-equake-plugin SUBDIR += xmakemol .include Index: head/science/simint/Makefile =================================================================== --- head/science/simint/Makefile (nonexistent) +++ head/science/simint/Makefile (revision 481519) @@ -0,0 +1,49 @@ +# $FreeBSD$ + +PORTNAME= simint +DISTVERSIONPREFIX= v +DISTVERSION= 0.7 +CATEGORIES= science +MASTER_SITES= http://www.bennyp.org/research/simint/download/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Obara-Saika (OS) method of calculating electron repulsion integrals + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake:outsource tar:bz2 +USE_LDCONFIG= yes + +OPTIONS_SINGLE= VECTOR +OPTIONS_SINGLE_VECTOR= SCALAR ${ARCH:C/(amd64|i386)/SSE3 AVX AVXFMA MICAVX512/:C/^[a-z].*//} +OPTIONS_DEFAULT= ${ARCH:C/(amd64|i386)/SSE3/:C/^[a-z].*/SCALAR/} +VECTOR_DESC= Vector SIMD optimization +SCALAR_DESC= Unvectorized: no SIMD acceleration +SSE3_DESC= Intel CPUs with SSSE3 support +AVX_DESC= Intel CPUs with AVX support (Sandy/Ivy Bridge, Haswell) +AVXFMA_DESC= Intel CPUs with AVX and FMA support (Haswell) +MICAVX512_DESC= Intel KNL (experimental) + +# Need https://reviews.freebsd.org/D13078 approved +#CMAKE_ARGS= -DSIMINT_VECTOR:STRING=${OPTIONS_SINGLE_VECTOR_SELECTED:S/3//:tl} + +# Temporary replacement +SCALAR_CMAKE_ON= -DSIMINT_VECTOR:STRING=scalar +SSE3_CMAKE_ON= -DSIMINT_VECTOR:STRING=sse +AVX_CMAKE_ON= -DSIMINT_VECTOR:STRING=avx +AVXFMA_CMAKE_ON= -DSIMINT_VECTOR:STRING=avxfma +MICAVX512_CMAKE_ON= -DSIMINT_VECTOR:STRING=micavx512 + +CMAKE_ON= BUILD_SHARED_LIBS \ + SIMINT_STANDALONE +CMAKE_OFF= ENABLE_TESTS + +.for opt in ${OPTIONS_SINGLE_VECTOR} +${opt}_VARS= SIMINT_VECTOR=${opt} +.endfor + +post-install: + ${INSTALL_DATA} ${WRKSRC}/simint/cpp_restrict.hpp ${STAGEDIR}${PREFIX}/include/simint + +.include Property changes on: head/science/simint/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/simint/distinfo =================================================================== --- head/science/simint/distinfo (nonexistent) +++ head/science/simint/distinfo (revision 481519) @@ -0,0 +1,3 @@ +TIMESTAMP = 1538928924 +SHA256 (simint-v0.7.tar.bz2) = 9851fa2323924d4732dd611b366219f4408c8561556abb5e4fa6dbb64a8f919c +SIZE (simint-v0.7.tar.bz2) = 3880164 Property changes on: head/science/simint/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/simint/pkg-descr =================================================================== --- head/science/simint/pkg-descr (nonexistent) +++ head/science/simint/pkg-descr (revision 481519) @@ -0,0 +1,8 @@ +Simint is a vectorized implementation of the Obara-Saika (OS) method of +calculating electron repulsion integrals. Speedup is gained by vectorizing +the primitive loop of the OS algorithm, with additional vectorization and +optimizations left to the compiler. + +Simint is intended to be used for quantum chemistry computations. + +WWW: http://www.bennyp.org/research/simint/ Property changes on: head/science/simint/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/simint/pkg-plist =================================================================== --- head/science/simint/pkg-plist (nonexistent) +++ head/science/simint/pkg-plist (revision 481519) @@ -0,0 +1,33 @@ +include/simint/boys/boys.h +include/simint/boys/boys_long.h +include/simint/boys/boys_longfac.h +include/simint/boys/boys_shortgrid.h +include/simint/boys/boys_taylor.h +include/simint/cpp_restrict.hpp +include/simint/constants.h +include/simint/ostei/gen/hrr_generated.h +include/simint/ostei/gen/ostei_deriv1_generated.h +include/simint/ostei/gen/ostei_generated.h +include/simint/ostei/gen/vrr_generated.h +include/simint/ostei/ostei.h +include/simint/ostei/ostei_config.h +include/simint/ostei/ostei_general.h +include/simint/ostei/ostei_init.h +include/simint/ostei/recur_lookup.h +include/simint/shell/shell.h +include/simint/shell/shell_constants.h +include/simint/shell/shell_screen.h +include/simint/simint.h +include/simint/simint_eri.h +include/simint/simint_init.h +include/simint/vectorization/intrinsics_avx.h +include/simint/vectorization/intrinsics_avx512.h +include/simint/vectorization/intrinsics_scalar.h +include/simint/vectorization/intrinsics_sse.h +include/simint/vectorization/vector_config.h +include/simint/vectorization/vectorization.h +lib/libsimint.so +share/cmake/simint/simintConfig.cmake +share/cmake/simint/simintConfigVersion.cmake +share/cmake/simint/simintTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/simint/simintTargets.cmake Property changes on: head/science/simint/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