mirror of
https://github.com/macports/macports-ports.git
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134 lines
5.3 KiB
Tcl
134 lines
5.3 KiB
Tcl
# -*- 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
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PortSystem 1.0
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PortGroup github 1.0
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PortGroup mpi 1.0
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PortGroup linear_algebra 1.0
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PortGroup debug 1.0
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github.setup plumed plumed2 2.10.0 v
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github.tarball_from releases
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name plumed
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revision 0
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categories science
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# Most of the PLUMED code is L-GPL3. However, PLUMED containts
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# molfile plugins from VMD that are released with a BSD-like license
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# http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/
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license LGPL-3 BSD
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maintainers {gmail.com:giovanni.bussi @GiovanniBussi} openmaintainer
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description PLUMED is a plugin for molecular dynamics
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long_description PLUMED is a plugin for molecular dynamics that can be used \
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in combination with popular molecular dynamics codes to perform biased simulations. \
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Additionally, it can be used as a standalone tool to analyze trajectories.
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homepage https://www.plumed.org/
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distname plumed-${version}
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extract.suffix .tgz
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checksums rmd160 dca7cd8bca9b069bcb2bd8e8700ce9a8a833e19b \
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sha256 5aaf718ac530a1c8df6e0644c22acc84ad4202778106a1d584477057775f2995 \
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size 125558641
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# Disable additional features.
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# --disable-doc: Do not create documentation, and avoid searching for Doxygen.
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# --disable-libsearch: Avoid searching libraries using their default names.
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# This forces the libraries names to be explicitly passed (e.g. "-lz").
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# It has the advantage that during compilation from source it does not
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# link packages that are not explicitely required.
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# --disable-static-patch: Avoid a number of tests that are only required when linking plumed
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# statically to an MD code.
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# --disable-mpi: Do not search for MPI compiler (replaced when enabling mpi, see below)
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# --disable-python: Python wrappers will be installed with a separate python port
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configure.args-append \
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--disable-doc \
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--disable-libsearch \
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--disable-static-patch \
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--disable-mpi \
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--disable-python
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# install bash completions
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configure.args-append BASH_COMPLETION_DIR=${prefix}/share/bash-completion/completions
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# Hardcode path for libplumedKernel.dylib.
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# This allows to patch MD codes using the --runtime option but using as
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# default kernel the installed one. In this way, MacPorts users
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# can just use patched MD codes with the installed plumed or replace it
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# by setting PLUMED_KERNEL at runtime
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configure.cppflags-append "-D__PLUMED_DEFAULT_KERNEL=${prefix}/lib/libplumedKernel.dylib"
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compilers.choose cc cxx
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compiler.cxx_standard 2017
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mpi.setup
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# To enable mpi, replace a configure flag
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if {[mpi_variant_isset]} {
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configure.args-replace --disable-mpi --enable-mpi
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# command should be included in a pre-configure block to access properly the mpi.exec variable
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pre-configure {
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# MPIEXEC is stored so that it can be used to perform tests
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configure.args-append MPIEXEC="${mpi.exec}"
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}
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}
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# Optimization flags.
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# Notice that plumed is computationally heavy and that
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# this change has a significant impact in plumed performances
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configure.cxxflags-replace -Os -O3
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# Libraries.
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# Library names are specified here to make sure that
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# only requested packages are linked.
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configure.ldflags-append \
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-lz -lgsl -lfftw3
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depends_lib-append port:fftw-3 \
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port:gawk \
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port:gsl \
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port:zlib
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# C++ library
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# Required in order to use clang with gcc library on old OSX versions.
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# See https://github.com/macports/macports-ports/pull/1254
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if {[string match *clang* ${configure.compiler}] && ${configure.cxx_stdlib} ne ""} {
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configure.ldflags-append -stdlib=${configure.cxx_stdlib}
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}
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# This variant enables optional modules in PLUMED.
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# Notice that one of the optional modules (drr) requires boost_serialization
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variant allmodules description {Enable all optional modules} {
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PortGroup boost 1.0
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configure.args-append --enable-modules=all
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configure.args-append --enable-boost-serialization
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configure.ldflags-append -lboost_serialization-mt
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}
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# Link lapack/blas libraries
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pre-configure {
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# commands should be included in a pre-configure block to access tcl variables
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configure.ldflags-append ${linalglib}
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}
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# plumed-devel subport
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# This subport installs the developer version
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subport plumed-devel {
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github.setup plumed plumed2 b10067f646c3a957618fd0dfcc3bc0a74c9d45c6
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# Change github.tarball_from to 'releases' or 'archive' next update
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github.tarball_from tarball
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version 2.10-20230525
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revision 0
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description {*}${description} (development version)
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long_description {*}${long_description} (development version)
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conflicts plumed
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checksums rmd160 bc4ef71db62a35b276b2d2fc2aaec03184d825e2 \
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sha256 df9731de2f755367ebe94cf6f240c940a9a885cd1427734e342b0ca9e635d777 \
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size 116645604
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}
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# Allow running tests from MacPorts
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test.run yes
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test.target check
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