Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 491313) +++ head/science/Makefile (revision 491314) @@ -1,320 +1,321 @@ # $FreeBSD$ # 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 += agrum SUBDIR += aircraft-datcom SUBDIR += antioch SUBDIR += atom SUBDIR += atompaw SUBDIR += avogadro SUBDIR += avogadro2 SUBDIR += avogadrolibs SUBDIR += bagel SUBDIR += bddsolve SUBDIR += berkeleygw 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 += code_saturne SUBDIR += colt SUBDIR += coordgenlibs 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 += drawxtl SUBDIR += eccodes SUBDIR += elk SUBDIR += epte SUBDIR += erd SUBDIR += erkale SUBDIR += erkale-pseudopotentials SUBDIR += esys-particle SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab SUBDIR += fleur SUBDIR += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += gabedit SUBDIR += gamess-us SUBDIR += gchemutils SUBDIR += gdma SUBDIR += getdp SUBDIR += ghemical SUBDIR += ghmm SUBDIR += gnudatalanguage SUBDIR += gpaw-setups SUBDIR += gramps SUBDIR += grib_api SUBDIR += gromacs SUBDIR += gsmc SUBDIR += gtamsanalyzer SUBDIR += gwyddion SUBDIR += h5utils SUBDIR += h5z-zfp SUBDIR += harminv SUBDIR += hdf SUBDIR += hdf5 SUBDIR += hdf5-18 SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jdftx SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kst2 SUBDIR += lammps SUBDIR += lamprop SUBDIR += latte 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 += libmsym SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libxc SUBDIR += liggghts SUBDIR += lm SUBDIR += luscus SUBDIR += madness SUBDIR += maeparser SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += mdynamix SUBDIR += medit SUBDIR += meep SUBDIR += metaf2xml SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mmtf SUBDIR += mol2ps SUBDIR += molgif SUBDIR += molsketch SUBDIR += mpb SUBDIR += mpqc SUBDIR += msms SUBDIR += multiwfn SUBDIR += namd SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nwchem + SUBDIR += nwchem-data SUBDIR += octopus SUBDIR += openbabel SUBDIR += openkim SUBDIR += openmx SUBDIR += opensim-core 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-GPy SUBDIR += py-GPyOpt SUBDIR += py-MDAnalysis SUBDIR += py-MDAnalysisTests SUBDIR += py-OpenFermion SUBDIR += py-PyFR SUBDIR += py-PyQuante SUBDIR += py-ScientificPython SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-asdf SUBDIR += py-ase SUBDIR += py-avogadrolibs 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-lifelines 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-paramz SUBDIR += py-phono3py SUBDIR += py-phonopy SUBDIR += py-pupynere SUBDIR += py-pyaixi SUBDIR += py-pydicom SUBDIR += py-pygeodesy 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-rmsd 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 += quantum-espresso-pseudopotentials 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 += scidavis SUBDIR += siesta SUBDIR += sigrok-cli SUBDIR += sigrok-firmware SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo SUBDIR += simbody SUBDIR += simint SUBDIR += simlib SUBDIR += simsmith SUBDIR += sparta SUBDIR += spglib SUBDIR += step SUBDIR += svmlight SUBDIR += szip SUBDIR += teem SUBDIR += tfel SUBDIR += tinker SUBDIR += triqs SUBDIR += udunits SUBDIR += v_sim SUBDIR += vipster SUBDIR += vmd SUBDIR += voro++ SUBDIR += wannier90 SUBDIR += wxmacmolplt SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xfce4-equake-plugin SUBDIR += xmakemol SUBDIR += yoda .include Index: head/science/nwchem/pkg-plist =================================================================== --- head/science/nwchem/pkg-plist (revision 491313) +++ head/science/nwchem/pkg-plist (nonexistent) @@ -1,1439 +0,0 @@ -bin/nwchem -etc/nwchemrc -%%DATADIR%%/data/amber_q/ABE.frg -%%DATADIR%%/data/amber_q/BNZ.frg -%%DATADIR%%/data/amber_q/BTH.frg -%%DATADIR%%/data/amber_q/BTH.sgm -%%DATADIR%%/data/amber_q/BTO.frg -%%DATADIR%%/data/amber_q/BTO.sgm -%%DATADIR%%/data/amber_q/BUT.frg -%%DATADIR%%/data/amber_q/BUT.sgm -%%DATADIR%%/data/amber_q/CA.frg -%%DATADIR%%/data/amber_q/CTR.frg -%%DATADIR%%/data/amber_q/Ca.sgm -%%DATADIR%%/data/amber_q/DTT.frg -%%DATADIR%%/data/amber_q/EAM.frg -%%DATADIR%%/data/amber_q/FUC.sgm -%%DATADIR%%/data/amber_q/G31.frg -%%DATADIR%%/data/amber_q/G61.frg -%%DATADIR%%/data/amber_q/G64.frg -%%DATADIR%%/data/amber_q/GA1.frg -%%DATADIR%%/data/amber_q/GA2.frg -%%DATADIR%%/data/amber_q/GA3.frg -%%DATADIR%%/data/amber_q/GA3.sgm -%%DATADIR%%/data/amber_q/GAL.frg -%%DATADIR%%/data/amber_q/GAO.frg -%%DATADIR%%/data/amber_q/GC1.frg -%%DATADIR%%/data/amber_q/GC2.frg -%%DATADIR%%/data/amber_q/GC2.sgm 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-%%DATADIR%%/data/amber_q/lps_Pa/GL5.sgm -%%DATADIR%%/data/amber_q/lps_Pa/GL6.frg -%%DATADIR%%/data/amber_q/lps_Pa/GL6.sgm -%%DATADIR%%/data/amber_q/lps_Pa/GL7.frg -%%DATADIR%%/data/amber_q/lps_Pa/GL7.sgm -%%DATADIR%%/data/amber_q/lps_Pa/HDH.frg -%%DATADIR%%/data/amber_q/lps_Pa/HDH.sgm -%%DATADIR%%/data/amber_q/lps_Pa/HDO.frg -%%DATADIR%%/data/amber_q/lps_Pa/HDO.sgm -%%DATADIR%%/data/amber_q/lps_Pa/HEP.frg -%%DATADIR%%/data/amber_q/lps_Pa/HEP.sgm -%%DATADIR%%/data/amber_q/lps_Pa/HP4.frg -%%DATADIR%%/data/amber_q/lps_Pa/HP4.sgm -%%DATADIR%%/data/amber_q/lps_Pa/HP5.frg -%%DATADIR%%/data/amber_q/lps_Pa/HP5.sgm -%%DATADIR%%/data/amber_q/lps_Pa/KD4.frg -%%DATADIR%%/data/amber_q/lps_Pa/KD4.sgm -%%DATADIR%%/data/amber_q/lps_Pa/KD5.frg -%%DATADIR%%/data/amber_q/lps_Pa/KD5.sgm -%%DATADIR%%/data/amber_q/lps_Pa/PET.frg -%%DATADIR%%/data/amber_q/lps_Pa/PET.sgm -%%DATADIR%%/data/amber_q/lps_Pa/PO4.frg -%%DATADIR%%/data/amber_q/lps_Pa/PO4.sgm -%%DATADIR%%/data/amber_q/lps_Pa/RH2.frg 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head/science/nwchem/pkg-plist ___________________________________________________________________ Deleted: fbsd:nokeywords ## -1 +0,0 ## -yes \ No newline at end of property Deleted: svn:eol-style ## -1 +0,0 ## -native \ No newline at end of property Deleted: svn:mime-type ## -1 +0,0 ## -text/plain \ No newline at end of property Index: head/science/nwchem/Makefile =================================================================== --- head/science/nwchem/Makefile (revision 491313) +++ head/science/nwchem/Makefile (revision 491314) @@ -1,60 +1,58 @@ # $FreeBSD$ PORTNAME= nwchem PORTVERSION= 6.8.1.20190125 +PORTREVISION= 1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= High-performance computational chemistry software LICENSE= ECL20 LICENSE_NAME= Educational Community License (ECL) 2.0 LICENSE_FILE= ${WRKSRC}/../LICENSE.TXT LICENSE_PERMS= dist-mirror dist-sell pkg-mirror pkg-sell auto-accept BUILD_DEPENDS= bash:shells/bash LIB_DEPENDS= libblas.so:math/blas \ libga.so:devel/ga \ libmpich.so:net/mpich +RUN_DEPENDS= nwchem-data>0:science/nwchem-data USES= fortran gmake ${ARCH_64BIT:S/^$/perl5/:S/64//} shebangfix SHEBANG_FILES= ../contrib/distro-tools/build_* ../contrib/add_* SHEBANG_GLOB= *.sh USE_GITHUB= yes GH_ACCOUNT= nwchemgit GH_TAGNAME= master-oct22_2018-71-g3d310890e USE_PERL5= build MAKEFILE= GNUmakefile ARCH_64BIT= ${ARCH:C/.*64.*/64/:S/${ARCH}//} MAKE_ENV= NWCHEM_TOP=${WRKSRC}/.. NWCHEM_MODULES=all NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX${ARCH_64BIT} USE_MPI=Y USE_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} \ BLAS_SIZE=4 USE_64TO32=y SUB_FILES= nwchemrc WRKSRC_SUBDIR= src BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT} +PLIST_FILES= bin/nwchem etc/nwchemrc + post-extract: @${RM} ${WRKSRC}/atomscf/src.orig post-patch: @${REINPLACE_CMD} 's|nwchrc="/etc/nwchemrc"|nwchrc="${PREFIX}/etc/nwchemrc"|' ${WRKSRC}/util/util_nwchemrc.F pre-build: @cd ${WRKSRC} && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} nwchem_config && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} 64_to_32 do-install: ${INSTALL_DATA} ${WRKDIR}/nwchemrc ${STAGEDIR}${PREFIX}/etc/nwchemrc ${INSTALL_PROGRAM} ${WRKSRC}/../bin/LINUX${ARCH_64BIT}/${PORTNAME} ${STAGEDIR}${PREFIX}/bin/${PORTNAME} - cd ${WRKSRC}/basis && ${COPYTREE_SHARE} libraries ${STAGEDIR}${DATADIR} - cd ${WRKSRC} && ${COPYTREE_SHARE} data ${STAGEDIR}${DATADIR} - @${MKDIR} ${STAGEDIR}${DATADIR}/libraryps -.for d in development_psps HGH_LDA library1 library2 ofpw_default paw_default pspw_default pspw_new pspw_old Spin_Orbit TETER TM - cd ${WRKSRC}/nwpw/libraryps && ${COPYTREE_SHARE} ${d} ${STAGEDIR}${DATADIR}/libraryps/ -.endfor .include Index: head/science/nwchem-data/Makefile =================================================================== --- head/science/nwchem-data/Makefile (nonexistent) +++ head/science/nwchem-data/Makefile (revision 491314) @@ -0,0 +1,35 @@ +# $FreeBSD$ + +PORTNAME= nwchem-data +PORTVERSION= 6.8.1.20190125 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Data for NWChem, the computational chemistry software + +LICENSE= ECL20 +LICENSE_NAME= Educational Community License (ECL) 2.0 +LICENSE_FILE= ${WRKSRC}/../LICENSE.TXT +LICENSE_PERMS= dist-mirror dist-sell pkg-mirror pkg-sell auto-accept + +USE_GITHUB= yes +GH_ACCOUNT= nwchemgit +GH_PROJECT= nwchem +GH_TAGNAME= master-oct22_2018-71-g3d310890e + +WRKSRC_SUBDIR= src + +DATADIR= ${PREFIX}/share/nwchem + +NO_BUILD= yes +NO_ARCH= yes + +do-install: + cd ${WRKSRC}/basis && ${COPYTREE_SHARE} libraries ${STAGEDIR}${DATADIR} + cd ${WRKSRC} && ${COPYTREE_SHARE} data ${STAGEDIR}${DATADIR} + @${MKDIR} ${STAGEDIR}${DATADIR}/libraryps +.for d in development_psps HGH_LDA library1 library2 ofpw_default paw_default pspw_default pspw_new pspw_old Spin_Orbit TETER TM + cd ${WRKSRC}/nwpw/libraryps && ${COPYTREE_SHARE} ${d} ${STAGEDIR}${DATADIR}/libraryps/ +.endfor + +.include Property changes on: head/science/nwchem-data/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/nwchem-data/distinfo =================================================================== --- head/science/nwchem-data/distinfo (nonexistent) +++ head/science/nwchem-data/distinfo (revision 491314) @@ -0,0 +1,3 @@ +TIMESTAMP = 1548536801 +SHA256 (nwchemgit-nwchem-6.8.1.20190125-master-oct22_2018-71-g3d310890e_GH0.tar.gz) = 4788bd10cbbddb31c681bbfcb4a73df0b04aa3abc8182a61e0da6686d51add0e +SIZE (nwchemgit-nwchem-6.8.1.20190125-master-oct22_2018-71-g3d310890e_GH0.tar.gz) = 166947105 Property changes on: head/science/nwchem-data/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/nwchem-data/pkg-descr =================================================================== --- head/science/nwchem-data/pkg-descr (nonexistent) +++ head/science/nwchem-data/pkg-descr (revision 491314) @@ -0,0 +1,6 @@ +The data package for NWChem, the quantum chemistry software. + +Data contains basis sets descriptions, pseudopotentials, various related +data libraries needed for NWChem operation. + +WWW: http://www.nwchem-sw.org/index.php/Main_Page Property changes on: head/science/nwchem-data/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/nwchem-data/pkg-plist =================================================================== --- head/science/nwchem-data/pkg-plist (nonexistent) +++ head/science/nwchem-data/pkg-plist (revision 491314) @@ -0,0 +1,1437 @@ +%%DATADIR%%/data/amber_q/ABE.frg +%%DATADIR%%/data/amber_q/BNZ.frg +%%DATADIR%%/data/amber_q/BTH.frg +%%DATADIR%%/data/amber_q/BTH.sgm +%%DATADIR%%/data/amber_q/BTO.frg +%%DATADIR%%/data/amber_q/BTO.sgm +%%DATADIR%%/data/amber_q/BUT.frg +%%DATADIR%%/data/amber_q/BUT.sgm 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