casa-mp-base

# -*- coding: utf-8; mode: tcl; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- vim:fenc=utf-8:ft=tcl:et:sw=4:ts=4:sts=4

​

PortSystem          1.0

PortGroup           mpi 1.0

PortGroup           linear_algebra 1.0

​

name                berkeleygw

version             1.2.0

categories          science

platforms           darwin

license             BSD

maintainers         {dstrubbe @dstrubbe}

revision            2

​

description         GW/Bethe-Salpeter equation

long_description    BerkeleyGW is a set of computer codes that calculate the quasiparticle properties \

                    and the optical responses of a large variety of materials from bulk periodic crystals \

                    to nanostructures such as slabs, wires and molecules, using many-body perturbation theory \

                    (the GW approximation and Bethe-Salpeter equation).

homepage            http://www.berkeleygw.org

​

checksums           rmd160  26933a24c10ba03457c667bc5f2d3ca21df2a436 \

                    sha256  1305dc8587af666fe437bc2561a9106b2b0bcdbe91980b8f1ae7bbd491ce1e25

​

master_sites        https://berkeley.box.com/shared/static

distfiles           829s6ha4popx1g4cslpklzh5znf2v6la.gz

#old name: BGW-${version}.tar.gz; master_sites        ${homepage}/releases

# needed for case-sensitive filesystems

worksrcdir          BerkeleyGW-${version}

​

depends_lib         port:fftw-3

if {![variant_isset fftw2]} {

    compilers.enforce_some_fortran  fftw-3

}

​

# May fail with +mpich +gcc5. Use +mpich +gfortran instead.

# In file included from /opt/local/include/mpich-gcc5/mpi.h:2231:0,

#                  from icm.cpp:86:

# /opt/local/include/mpich-gcc5/mpicxx.h:22:4: error: #error 'Please use the same version of GCC and g++ for compiling MPICH and user MPI programs'

#  #  error 'Please use the same version of GCC and g++ for compiling MPICH and user MPI programs'

#     ^

​

# WHAT DO WE DO WHEN meaning of 'gfortran' is updated? No record... Maybe rename to gfortran5 etc. ?

​

# test hangs in Epsilon with OpenMPI, for unknown reason.

compilers.choose    fc cc cxx cpp

# can we re-enable OpenMPI?

mpi.setup           require_fortran -openmpi -openmpi_devel -gfortran -clang

# FIXME: +gfortran just needs smarter setting of cpp to the one from gcc;

#clang and llvm only useful with +g95 currently (which is useless)

​

# just for cpp

if {[variant_isset g95]} {

    depends_build-append  port:llvm-gcc42

}

​

# FIXME: this unnecessarily enforces scalapack also had same C compiler as we are using.

if {[mpi_variant_isset]} {

    depends_lib-append  port:scalapack

    if {![mpi_variant_isset]} {

        ui_error "+scalapack requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel."

        return -code error "+scalapack requires an MPI variant."

    }