Index: science/Makefile =================================================================== --- science/Makefile +++ science/Makefile @@ -144,6 +144,7 @@ SUBDIR += p5-Physics-Unit SUBDIR += paje SUBDIR += paraview + SUBDIR += pcmsolver SUBDIR += pnetcdf SUBDIR += psychopy SUBDIR += pulseview Index: science/pcmsolver/Makefile =================================================================== --- /dev/null +++ science/pcmsolver/Makefile @@ -0,0 +1,23 @@ +# $FreeBSD$ + +PORTNAME= pcmsolver +DISTVERSIONPREFIX= v +DISTVERSION= 1.1.11 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= API for the Polarizable Continuum Model + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake:outsource fortran python +USE_GITHUB= yes +GH_ACCOUNT= PCMSolver +USE_LDCONFIG= yes + +post-patch: + @${REINPLACE_CMD} -e 's|"-O3 |"$${CMAKE_C_FLAGS} |' \ + ${WRKSRC}/cmake/custom/compilers/*.cmake + +.include Index: science/pcmsolver/distinfo =================================================================== --- /dev/null +++ science/pcmsolver/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1510551005 +SHA256 (PCMSolver-pcmsolver-v1.1.11_GH0.tar.gz) = c6af7d2a3ac8c09fc1835c952877b3444601c387a802b749668d162bb6ac6f36 +SIZE (PCMSolver-pcmsolver-v1.1.11_GH0.tar.gz) = 98167952 Index: science/pcmsolver/pkg-descr =================================================================== --- /dev/null +++ science/pcmsolver/pkg-descr @@ -0,0 +1,6 @@ +PCMSolver is a quantum chemistry library that aims to: +* Provide a plug-and-play library for adding the Polarizable Continuum Model + functionality to any quantum chemistry program +* Create a playground for easily extending the implementation of the model + +WWW: https://github.com/PCMSolver/pcmsolver Index: science/pcmsolver/pkg-plist =================================================================== --- /dev/null +++ science/pcmsolver/pkg-plist @@ -0,0 +1,104 @@ +bin/codata.py +bin/docopt.py +bin/getkw.py +bin/pcmsolver.py +bin/plot_cavity.py +bin/pyparsing.py +bin/run_pcm +include/PCMSolver/Citation.hpp +include/PCMSolver/Config.hpp +include/PCMSolver/Cxx11Workarounds.hpp +include/PCMSolver/ErrorHandling.hpp +include/PCMSolver/FCMangle.hpp +include/PCMSolver/GitInfo.hpp +include/PCMSolver/LoggerInterface.hpp +include/PCMSolver/PCMInput.h +include/PCMSolver/PCMSolverExport.h +include/PCMSolver/PhysicalConstants.hpp +include/PCMSolver/STLUtils.hpp +include/PCMSolver/TimerInterface.hpp +include/PCMSolver/bi_operators/BIOperatorData.hpp +include/PCMSolver/bi_operators/BoundaryIntegralOperator.hpp +include/PCMSolver/bi_operators/Collocation.hpp +include/PCMSolver/bi_operators/IBoundaryIntegralOperator.hpp +include/PCMSolver/bi_operators/Numerical.hpp +include/PCMSolver/bi_operators/Purisima.hpp +include/PCMSolver/cavity/Cavity.hpp +include/PCMSolver/cavity/CavityData.hpp +include/PCMSolver/cavity/Element.hpp +include/PCMSolver/cavity/GePolCavity.hpp +include/PCMSolver/cavity/ICavity.hpp +include/PCMSolver/cavity/RestartCavity.hpp +include/PCMSolver/external/libtaylor/CMakeLists.txt +include/PCMSolver/external/libtaylor/README +include/PCMSolver/external/libtaylor/ctaylor.hpp +include/PCMSolver/external/libtaylor/ctaylor_math.hpp +include/PCMSolver/external/libtaylor/example.cpp +include/PCMSolver/external/libtaylor/micromath.hpp +include/PCMSolver/external/libtaylor/polymul.hpp +include/PCMSolver/external/libtaylor/taylor.hpp +include/PCMSolver/external/libtaylor/taylor_math.hpp +include/PCMSolver/external/libtaylor/tmath.hpp +include/PCMSolver/external/libtaylor/unittest_taylor.cpp +include/PCMSolver/green/AnisotropicLiquid.hpp +include/PCMSolver/green/DerivativeTypes.hpp +include/PCMSolver/green/DerivativeUtils.hpp +include/PCMSolver/green/Green.hpp +include/PCMSolver/green/GreenData.hpp +include/PCMSolver/green/GreenUtils.hpp +include/PCMSolver/green/GreensFunction.hpp +include/PCMSolver/green/IGreensFunction.hpp +include/PCMSolver/green/InterfacesImpl.hpp +include/PCMSolver/green/IonicLiquid.hpp +include/PCMSolver/green/SphericalDiffuse.hpp +include/PCMSolver/green/SphericalSharp.hpp +include/PCMSolver/green/UniformDielectric.hpp +include/PCMSolver/green/Vacuum.hpp +include/PCMSolver/green/dielectric_profile/Anisotropic.hpp +include/PCMSolver/green/dielectric_profile/MembraneTanh.hpp +include/PCMSolver/green/dielectric_profile/Metal.hpp +include/PCMSolver/green/dielectric_profile/OneLayerErf.hpp +include/PCMSolver/green/dielectric_profile/OneLayerTanh.hpp +include/PCMSolver/green/dielectric_profile/ProfileTypes.hpp +include/PCMSolver/green/dielectric_profile/Sharp.hpp +include/PCMSolver/green/dielectric_profile/Uniform.hpp +include/PCMSolver/green/dielectric_profile/Yukawa.hpp +include/PCMSolver/interface/Input.hpp +include/PCMSolver/interface/Meddle.hpp +include/PCMSolver/pcmsolver.h +include/PCMSolver/solver/CPCMSolver.hpp +include/PCMSolver/solver/IEFSolver.hpp +include/PCMSolver/solver/ISolver.hpp +include/PCMSolver/solver/Solver.hpp +include/PCMSolver/solver/SolverData.hpp +include/PCMSolver/solver/SolverImpl.hpp +include/PCMSolver/utils/Atom.hpp +include/PCMSolver/utils/ChargeDistribution.hpp +include/PCMSolver/utils/Factory.hpp +include/PCMSolver/utils/ForId.hpp +include/PCMSolver/utils/FortranCUtils.hpp +include/PCMSolver/utils/Logger.hpp +include/PCMSolver/utils/LoggerImpl.hpp +include/PCMSolver/utils/MathUtils.hpp +include/PCMSolver/utils/Molecule.hpp +include/PCMSolver/utils/QuadratureRules.hpp +include/PCMSolver/utils/Solvent.hpp +include/PCMSolver/utils/Sphere.hpp +include/PCMSolver/utils/SplineFunction.hpp +include/PCMSolver/utils/Stencils.hpp +include/PCMSolver/utils/Symmetry.hpp +include/PCMSolver/utils/Timer.hpp +include/PCMSolver/utils/cnpy.hpp +include/PCMSolver/utils/getkw/Getkw.h +include/PCMSolver/utils/getkw/GetkwError.h +include/PCMSolver/utils/getkw/Keyword.h +include/PCMSolver/utils/getkw/Section.h +lib/libpcm.a +lib/libpcm.so +lib/libpcm.so.1 +share/cmake/PCMSolver/PCMSolverConfig.cmake +share/cmake/PCMSolver/PCMSolverConfigVersion.cmake +share/cmake/PCMSolver/PCMSolverTargets-shared-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/PCMSolver/PCMSolverTargets-shared.cmake +share/cmake/PCMSolver/PCMSolverTargets-static-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/PCMSolver/PCMSolverTargets-static.cmake