Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 478521) +++ head/science/Makefile (revision 478522) @@ -1,264 +1,265 @@ # $FreeBSD$ # 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 += atompaw 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 += chrono SUBDIR += clhep SUBDIR += clipper SUBDIR += colt SUBDIR += coot SUBDIR += crf++ SUBDIR += datawarrior SUBDIR += dcl SUBDIR += devisor SUBDIR += dft_tools SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += dlpoly-classic SUBDIR += eccodes SUBDIR += ecs SUBDIR += epte SUBDIR += erd SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab 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 += jstrack SUBDIR += kalzium SUBDIR += kalzium-kde4 SUBDIR += kst2 SUBDIR += lamprop SUBDIR += libaec SUBDIR += libccp4 SUBDIR += libcint SUBDIR += libctl SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libghemical SUBDIR += libint SUBDIR += libint2 SUBDIR += libkml SUBDIR += liblinear SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libxc SUBDIR += linsmith SUBDIR += madness SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += medit SUBDIR += meep SUBDIR += mei SUBDIR += metaf2xml SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mol2ps SUBDIR += mpb SUBDIR += mpqc SUBDIR += mpqc-mpich SUBDIR += multiwfn SUBDIR += ncs SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nwchem SUBDIR += octopus SUBDIR += openbabel SUBDIR += openkim 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-MDAnalysis SUBDIR += py-MDAnalysisTests SUBDIR += py-OpenFermion SUBDIR += py-PyQuante SUBDIR += py-ScientificPython SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-cdo SUBDIR += py-coards SUBDIR += py-dlib SUBDIR += py-gsd SUBDIR += py-h5py SUBDIR += py-hcluster SUBDIR += py-kinematics SUBDIR += py-mdp SUBDIR += py-mlpy SUBDIR += py-mmtf-python SUBDIR += py-netCDF4 SUBDIR += py-obspy SUBDIR += py-openpiv SUBDIR += py-paida 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 += sigrok-cli SUBDIR += sigrok-firmware SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo SUBDIR += simlib SUBDIR += simsmith SUBDIR += spglib SUBDIR += step SUBDIR += step-kde4 SUBDIR += svmlight SUBDIR += szip SUBDIR += tfel SUBDIR += triqs SUBDIR += udunits SUBDIR += v_sim SUBDIR += vmd SUBDIR += voro++ SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xfce4-equake-plugin SUBDIR += xmakemol .include Index: head/science/qbox/Makefile =================================================================== --- head/science/qbox/Makefile (nonexistent) +++ head/science/qbox/Makefile (revision 478522) @@ -0,0 +1,42 @@ +# $FreeBSD$ + +PORTNAME= qbox +DISTVERSIONPREFIX= rel +DISTVERSION= 1_65_0 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= First-principles molecular dynamics code + +LICENSE= GPLv2 + +LIB_DEPENDS= libblas.so:math/blas \ + libcurl.so:ftp/curl \ + libfftw3.so:math/fftw3 \ + libgcc_s.so:lang/gcc7 \ + liblapack.so:math/lapack \ + libmpich.so:net/mpich2 \ + libscalapack.so:math/scalapack \ + libuuid.so:misc/e2fsprogs-libuuid \ + libxerces-c.so:textproc/xerces-c3 + +USES= gmake iconv:wchar_t localbase:ldflags +USE_GITHUB= yes +GH_ACCOUNT= qboxcode +GH_PROJECT= qbox-public +ALL_TARGET= qb + +WRKSRC_SUBDIR= src + +MAKE_ARGS= TARGET=freebsd +LDFLAGS+= -Wl,-rpath=${LOCALBASE}/lib/gcc${GCC_DEFAULT} ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgcc_s.so + +PLIST_FILES= bin/qb + +post-extract: + @${SED} -e 's|%%LOCALBASE%%|${LOCALBASE}|; s|%%CXXFLAGS%%|${CXXFLAGS}|; s|%%LDFLAGS%%|${LDFLAGS}|' < ${FILESDIR}/freebsd.mk.in > ${WRKSRC}/freebsd.mk + +do-install: + ${INSTALL_PROGRAM} ${WRKSRC}/qb ${STAGEDIR}${PREFIX}/bin + +.include Property changes on: head/science/qbox/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/qbox/distinfo =================================================================== --- head/science/qbox/distinfo (nonexistent) +++ head/science/qbox/distinfo (revision 478522) @@ -0,0 +1,3 @@ +TIMESTAMP = 1535696295 +SHA256 (qboxcode-qbox-public-rel1_65_0_GH0.tar.gz) = b31308e604ee00ffbf35ac41295900278b598640551a60879ea69da810c488bc +SIZE (qboxcode-qbox-public-rel1_65_0_GH0.tar.gz) = 667533 Property changes on: head/science/qbox/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/qbox/files/freebsd.mk.in =================================================================== --- head/science/qbox/files/freebsd.mk.in (nonexistent) +++ head/science/qbox/files/freebsd.mk.in (revision 478522) @@ -0,0 +1,43 @@ +# +# Copyright (c) 2014 The Regents of the University of California +# +# This file is part of Qbox +# +# Qbox is distributed under the terms of the GNU General Public License +# as published by the Free Software Foundation, either version 2 of +# the License, or (at your option) any later version. +# See the file COPYING in the root directory of this distribution +# or . +# +#------------------------------------------------------------------------------- +# +# macosx_openmpi.mk +# +#------------------------------------------------------------------------------- +# + PLT=FreeBSD +#------------------------------------------------------------------------------- + SCALAPACKDIR=%%LOCALBASE%%/lib + LAPACKDIR=%%LOCALBASE%%/lib + BLASDIR=%%LOCALBASE%%/lib + + PLTOBJECTS = readTSC.o + + LD=$(CXX) + + PLTFLAGS += -DIA32 -DUSE_MPI -DUSE_FFTW3 -D_LARGEFILE_SOURCE \ + -D_FILE_OFFSET_BITS=64 -DADD_ \ + -DAPP_NO_THREADS -DXML_USE_NO_THREADS -DUSE_XERCES -DXERCESC_3 \ + -DSCALAPACK -DUSE_UUID + + INCLUDE = -I$(FFTWDIR) + + CXXFLAGS= %%CXXFLAGS%% -Wunused -D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS) + + LIBPATH = -L$(SCALAPACKDIR) -L$(LAPACKDIR) -L$(BLASDIR) + + LIBS = -lfftw3 -lscalapack -llapack -lblas -lm \ + -lxerces-c -lpthread -lmpichcxx -lstdc++ -lcurl -liconv -luuid -lmpich + + LDFLAGS = %%LDFLAGS%% $(LIBPATH) $(LIBS) +#------------------------------------------------------------------------------- Property changes on: head/science/qbox/files/freebsd.mk.in ___________________________________________________________________ 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/qbox/pkg-descr =================================================================== --- head/science/qbox/pkg-descr (nonexistent) +++ head/science/qbox/pkg-descr (revision 478522) @@ -0,0 +1,7 @@ +Qbox is a C++/MPI scalable parallel implementation of first-principles molecular +dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is +designed for operation on large parallel computers. + +Qbox is developed in Gygi Research Group at UC Davis. + +WWW: http://qboxcode.org/ Property changes on: head/science/qbox/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