Index: head/science/Makefile =================================================================== --- head/science/Makefile (revision 454099) +++ head/science/Makefile (revision 454100) @@ -1,200 +1,201 @@ # $FreeBSD$ # 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 += chemtool SUBDIR += chemtool-devel SUBDIR += clhep SUBDIR += colt SUBDIR += crf++ SUBDIR += dcl SUBDIR += devisor + SUBDIR += dkh SUBDIR += dlpoly-classic SUBDIR += ecs SUBDIR += epte SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += fvm SUBDIR += gchemutils 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 += 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 += 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-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/dkh/Makefile =================================================================== --- head/science/dkh/Makefile (nonexistent) +++ head/science/dkh/Makefile (revision 454100) @@ -0,0 +1,20 @@ +# $FreeBSD$ + +PORTNAME= dkh +DISTVERSIONPREFIX= v +DISTVERSION= 1.2 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction + +LICENSE= GPLv3 + +USES= cmake:outsource fortran +USE_GITHUB= yes +GH_ACCOUNT= psi4 +USE_LDCONFIG= yes + +CMAKE_ARGS= -DBUILD_SHARED_LIBS:BOOL=ON + +.include Property changes on: head/science/dkh/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/dkh/distinfo =================================================================== --- head/science/dkh/distinfo (nonexistent) +++ head/science/dkh/distinfo (revision 454100) @@ -0,0 +1,3 @@ +TIMESTAMP = 1510543279 +SHA256 (psi4-dkh-v1.2_GH0.tar.gz) = 757cd4f9c1bf9a1c63c980e4478115b5a2a750b80b477522d7090d2326e43a1d +SIZE (psi4-dkh-v1.2_GH0.tar.gz) = 15669 Property changes on: head/science/dkh/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/dkh/pkg-descr =================================================================== --- head/science/dkh/pkg-descr (nonexistent) +++ head/science/dkh/pkg-descr (revision 454100) @@ -0,0 +1,10 @@ +Computation of Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic +correction at 2nd-4th order wrapped in CMake for the Psi4 project. + +It is based on these publications: +* A. Wolf, M. Reiher, B. A. Hess, J. Chem. Phys. 117, 9215 (2002); + http://dx.doi.org/10.1063/1.1515314 +* M. Reiher, A. Wolf, J. Chem. Phys. 121, 10945 (2004); + http://dx.doi.org/10.1063/1.1818681 + +WWW: http://www.reiher.ethz.ch/software/dkh-x2c.html Property changes on: head/science/dkh/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/dkh/pkg-plist =================================================================== --- head/science/dkh/pkg-plist (nonexistent) +++ head/science/dkh/pkg-plist (revision 454100) @@ -0,0 +1,6 @@ +include/DKH/DKH_MANGLE.h +lib/libdkh.so +share/cmake/dkh/dkhConfig.cmake +share/cmake/dkh/dkhConfigVersion.cmake +share/cmake/dkh/dkhTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/dkh/dkhTargets.cmake Property changes on: head/science/dkh/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