svn commit: r454184 - in head/science: . pcmsolver

Yuri Victorovich yuri at FreeBSD.org
Tue Nov 14 18:05:44 UTC 2017 

Author: yuri
Date: Tue Nov 14 18:05:42 2017
New Revision: 454184
URL: https://svnweb.freebsd.org/changeset/ports/454184

Log:
  New port: science/pcmsolver: API for the Polarizable Continuum Model
  
  Approved by:	tcberner (mentor)
  Differential Revision:	https://reviews.freebsd.org/D13069

Added:
  head/science/pcmsolver/
  head/science/pcmsolver/Makefile   (contents, props changed)
  head/science/pcmsolver/distinfo   (contents, props changed)
  head/science/pcmsolver/pkg-descr   (contents, props changed)
  head/science/pcmsolver/pkg-plist   (contents, props changed)
Modified:
  head/science/Makefile

Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile	Tue Nov 14 17:59:49 2017	(r454183)
+++ head/science/Makefile	Tue Nov 14 18:05:42 2017	(r454184)
@@ -144,6 +144,7 @@
     SUBDIR += p5-Physics-Unit
     SUBDIR += paje
     SUBDIR += paraview
+    SUBDIR += pcmsolver
     SUBDIR += pnetcdf
     SUBDIR += psychopy
     SUBDIR += pulseview

Added: head/science/pcmsolver/Makefile
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/pcmsolver/Makefile	Tue Nov 14 18:05:42 2017	(r454184)
@@ -0,0 +1,23 @@
+# $FreeBSD$
+
+PORTNAME=	pcmsolver
+DISTVERSIONPREFIX=	v
+DISTVERSION=	1.1.11
+CATEGORIES=	science
+
+MAINTAINER=	yuri at 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 <bsd.port.mk>

Added: head/science/pcmsolver/distinfo
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/pcmsolver/distinfo	Tue Nov 14 18:05:42 2017	(r454184)
@@ -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

Added: head/science/pcmsolver/pkg-descr
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/pcmsolver/pkg-descr	Tue Nov 14 18:05:42 2017	(r454184)
@@ -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

Added: head/science/pcmsolver/pkg-plist
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/pcmsolver/pkg-plist	Tue Nov 14 18:05:42 2017	(r454184)
@@ -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

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