New port: science/pcmsolver: API for the Polarizable Continuum Model

Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13069

5 files changed, 137 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index 9434f50a27cc..a9d7f295e5ae 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -144,6 +144,7 @@
     SUBDIR += p5-Physics-Unit
     SUBDIR += paje
     SUBDIR += paraview
+    SUBDIR += pcmsolver
     SUBDIR += pnetcdf
     SUBDIR += psychopy
     SUBDIR += pulseview
diff --git a/science/pcmsolver/Makefile b/science/pcmsolver/Makefile
new file mode 100644
index 000000000000..f3c81aa2481c
--- /dev/null
+++ b/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 <bsd.port.mk>
diff --git a/science/pcmsolver/distinfo b/science/pcmsolver/distinfo
new file mode 100644
index 000000000000..a153cc4eeaa3
--- /dev/null
+++ b/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
diff --git a/science/pcmsolver/pkg-descr b/science/pcmsolver/pkg-descr
new file mode 100644
index 000000000000..2de9bb41a45b
--- /dev/null
+++ b/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
diff --git a/science/pcmsolver/pkg-plist b/science/pcmsolver/pkg-plist
new file mode 100644
index 000000000000..feb1e5dc02ba
--- /dev/null
+++ b/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