Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 498145) +++ head/science/Makefile (revision 498146) @@ -1,324 +1,325 @@ # $FreeBSD$ # COMMENT = Scientific ports SUBDIR += 2d-rewriter SUBDIR += ALPSCore SUBDIR += InsightToolkit 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 += 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 += cp2k-data SUBDIR += crf++ SUBDIR += dalton SUBDIR += datawarrior SUBDIR += dcl SUBDIR += devisor SUBDIR += dftbplus SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += dlpoly-classic SUBDIR += drawxtl SUBDIR += dvc 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 += healpix SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jdftx SUBDIR += jmol 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-cpp SUBDIR += mol2ps SUBDIR += molgif SUBDIR += molscript 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 += opsin 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-geometer 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-oddt 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-qcelemental SUBDIR += py-qcengine 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 += 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 += 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/cp2k-data/Makefile =================================================================== --- head/science/cp2k-data/Makefile (nonexistent) +++ head/science/cp2k-data/Makefile (revision 498146) @@ -0,0 +1,25 @@ +# $FreeBSD$ + +PORTNAME= cp2k-data +DISTVERSIONPREFIX= v +DISTVERSION= 6.1.0 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Data for cp2k quantum chemistry package + +LICENSE= GPLv2+ + +USE_GITHUB= yes +GH_ACCOUNT= cp2k +GH_PROJECT= cp2k + +NO_BUILD= yes +NO_ARCH= yes + +DATADIR= ${PREFIX}/share/cp2k + +do-install: + cd ${WRKSRC}/data && ${COPYTREE_SHARE} . ${STAGEDIR}${DATADIR} + +.include Property changes on: head/science/cp2k-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/cp2k-data/distinfo =================================================================== --- head/science/cp2k-data/distinfo (nonexistent) +++ head/science/cp2k-data/distinfo (revision 498146) @@ -0,0 +1,3 @@ +TIMESTAMP = 1554566037 +SHA256 (cp2k-cp2k-v6.1.0_GH0.tar.gz) = d7dd5f164e1e51d2dcb8c7d927b99f6ac1d0f8de4a665bd9daee1a14864c30ae +SIZE (cp2k-cp2k-v6.1.0_GH0.tar.gz) = 63576088 Property changes on: head/science/cp2k-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/cp2k-data/pkg-descr =================================================================== --- head/science/cp2k-data/pkg-descr (nonexistent) +++ head/science/cp2k-data/pkg-descr (revision 498146) @@ -0,0 +1,4 @@ +Data files used by the cp2k quantum chemistry package. +They include pseudopotentials and other data needed for computations. + +WWW: https://www.cp2k.org/ Property changes on: head/science/cp2k-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/cp2k-data/pkg-plist =================================================================== --- head/science/cp2k-data/pkg-plist (nonexistent) +++ head/science/cp2k-data/pkg-plist (revision 498146) @@ -0,0 +1,140 @@ +%%DATADIR%%/ALL_BASIS_SETS +%%DATADIR%%/ALL_POTENTIALS +%%DATADIR%%/BASIS_ADMM +%%DATADIR%%/BASIS_ADMM_MOLOPT +%%DATADIR%%/BASIS_LRIGPW_AUXMOLOPT +%%DATADIR%%/BASIS_MOLOPT +%%DATADIR%%/BASIS_MOLOPT_UCL +%%DATADIR%%/BASIS_RI_cc-TZ +%%DATADIR%%/BASIS_SET +%%DATADIR%%/BASIS_ZIJLSTRA +%%DATADIR%%/BASIS_def2_QZVP_RI_ALL +%%DATADIR%%/BASIS_pob-TZVP +%%DATADIR%%/DFTB/nonscc/bb +%%DATADIR%%/DFTB/nonscc/bc +%%DATADIR%%/DFTB/nonscc/bh +%%DATADIR%%/DFTB/nonscc/bn +%%DATADIR%%/DFTB/nonscc/cb +%%DATADIR%%/DFTB/nonscc/cc +%%DATADIR%%/DFTB/nonscc/cf +%%DATADIR%%/DFTB/nonscc/ch +%%DATADIR%%/DFTB/nonscc/clcl_exp +%%DATADIR%%/DFTB/nonscc/clk_exp +%%DATADIR%%/DFTB/nonscc/clli_exp +%%DATADIR%%/DFTB/nonscc/clna_exp +%%DATADIR%%/DFTB/nonscc/cn +%%DATADIR%%/DFTB/nonscc/co +%%DATADIR%%/DFTB/nonscc/csc +%%DATADIR%%/DFTB/nonscc/csi +%%DATADIR%%/DFTB/nonscc/fc +%%DATADIR%%/DFTB/nonscc/ff +%%DATADIR%%/DFTB/nonscc/fh +%%DATADIR%%/DFTB/nonscc/hb +%%DATADIR%%/DFTB/nonscc/hh +%%DATADIR%%/DFTB/nonscc/hh0 +%%DATADIR%%/DFTB/nonscc/kcl_exp +%%DATADIR%%/DFTB/nonscc/kk_exp +%%DATADIR%%/DFTB/nonscc/licl_exp +%%DATADIR%%/DFTB/nonscc/lili_exp +%%DATADIR%%/DFTB/nonscc/momo +%%DATADIR%%/DFTB/nonscc/mos +%%DATADIR%%/DFTB/nonscc/nacl_exp +%%DATADIR%%/DFTB/nonscc/nana_exp +%%DATADIR%%/DFTB/nonscc/nb +%%DATADIR%%/DFTB/nonscc/nbnb +%%DATADIR%%/DFTB/nonscc/nbs +%%DATADIR%%/DFTB/nonscc/nc +%%DATADIR%%/DFTB/nonscc/nh +%%DATADIR%%/DFTB/nonscc/nn +%%DATADIR%%/DFTB/nonscc/no +%%DATADIR%%/DFTB/nonscc/nonscc_parameter +%%DATADIR%%/DFTB/nonscc/nsc +%%DATADIR%%/DFTB/nonscc/nsi +%%DATADIR%%/DFTB/nonscc/oc +%%DATADIR%%/DFTB/nonscc/oh +%%DATADIR%%/DFTB/nonscc/on +%%DATADIR%%/DFTB/nonscc/oo +%%DATADIR%%/DFTB/nonscc/osi +%%DATADIR%%/DFTB/nonscc/osi-d +%%DATADIR%%/DFTB/nonscc/pp +%%DATADIR%%/DFTB/nonscc/scc +%%DATADIR%%/DFTB/nonscc/scn +%%DATADIR%%/DFTB/nonscc/scsc +%%DATADIR%%/DFTB/nonscc/sic +%%DATADIR%%/DFTB/nonscc/sih +%%DATADIR%%/DFTB/nonscc/sih-d +%%DATADIR%%/DFTB/nonscc/sin +%%DATADIR%%/DFTB/nonscc/sio +%%DATADIR%%/DFTB/nonscc/sio-d +%%DATADIR%%/DFTB/nonscc/sisi +%%DATADIR%%/DFTB/nonscc/sisi-d +%%DATADIR%%/DFTB/nonscc/smo +%%DATADIR%%/DFTB/nonscc/snb +%%DATADIR%%/DFTB/nonscc/ss +%%DATADIR%%/DFTB/scc/cc.spl +%%DATADIR%%/DFTB/scc/ch.spl +%%DATADIR%%/DFTB/scc/cn.spl +%%DATADIR%%/DFTB/scc/co.spl +%%DATADIR%%/DFTB/scc/cp.spl +%%DATADIR%%/DFTB/scc/cs.spl +%%DATADIR%%/DFTB/scc/czn.spl +%%DATADIR%%/DFTB/scc/hc.spl +%%DATADIR%%/DFTB/scc/hh.spl +%%DATADIR%%/DFTB/scc/hn.spl +%%DATADIR%%/DFTB/scc/ho.spl +%%DATADIR%%/DFTB/scc/hp.spl +%%DATADIR%%/DFTB/scc/hs.spl +%%DATADIR%%/DFTB/scc/hzn.spl +%%DATADIR%%/DFTB/scc/nc.spl +%%DATADIR%%/DFTB/scc/nh.spl +%%DATADIR%%/DFTB/scc/nn.spl +%%DATADIR%%/DFTB/scc/no.spl +%%DATADIR%%/DFTB/scc/np.spl +%%DATADIR%%/DFTB/scc/ns.spl +%%DATADIR%%/DFTB/scc/nzn.spl +%%DATADIR%%/DFTB/scc/oc.spl +%%DATADIR%%/DFTB/scc/oh.spl +%%DATADIR%%/DFTB/scc/on.spl +%%DATADIR%%/DFTB/scc/oo.spl +%%DATADIR%%/DFTB/scc/op.spl +%%DATADIR%%/DFTB/scc/os.spl +%%DATADIR%%/DFTB/scc/ozn.spl +%%DATADIR%%/DFTB/scc/pc.spl +%%DATADIR%%/DFTB/scc/ph.spl +%%DATADIR%%/DFTB/scc/pn.spl +%%DATADIR%%/DFTB/scc/po.spl +%%DATADIR%%/DFTB/scc/pp.spl +%%DATADIR%%/DFTB/scc/ps.spl +%%DATADIR%%/DFTB/scc/sc.spl +%%DATADIR%%/DFTB/scc/scc_parameter +%%DATADIR%%/DFTB/scc/sh.spl +%%DATADIR%%/DFTB/scc/sn.spl +%%DATADIR%%/DFTB/scc/so.spl +%%DATADIR%%/DFTB/scc/sp.spl +%%DATADIR%%/DFTB/scc/ss.spl +%%DATADIR%%/DFTB/scc/szn.spl +%%DATADIR%%/DFTB/scc/uff_table +%%DATADIR%%/DFTB/scc/znc.spl +%%DATADIR%%/DFTB/scc/znh.spl +%%DATADIR%%/DFTB/scc/znn.spl +%%DATADIR%%/DFTB/scc/zno.spl +%%DATADIR%%/DFTB/scc/zns.spl +%%DATADIR%%/DFTB/scc/znzn.spl +%%DATADIR%%/DFTB/uff_table +%%DATADIR%%/ECP_POTENTIALS +%%DATADIR%%/EMSL_BASIS_SETS +%%DATADIR%%/GTH_BASIS_SETS +%%DATADIR%%/GTH_POTENTIALS +%%DATADIR%%/HFX_BASIS +%%DATADIR%%/HF_POTENTIALS +%%DATADIR%%/MM_POTENTIAL +%%DATADIR%%/NLCC_POTENTIALS +%%DATADIR%%/POTENTIAL +%%DATADIR%%/README +%%DATADIR%%/dftd3.dat +%%DATADIR%%/nm12_parameters.xml +%%DATADIR%%/rVV10_kernel_table.dat +%%DATADIR%%/t_c_g.dat +%%DATADIR%%/t_sh_p_s_c.dat +%%DATADIR%%/vdW_kernel_table.dat +%%DATADIR%%/xc_section/PBE.sec Property changes on: head/science/cp2k-data/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