mirror of
https://github.com/macports/macports-ports.git
synced 2026-07-12 18:20:25 -07:00
Eric A. BorischandGitHub
6d9281424a
* hdf5: MAJOR VERSION UPDATE 2.1.1 * hdf5: Fix tests; add upstream fortran patch * hdf5: revbumps
239 lines
9.1 KiB
Tcl
239 lines
9.1 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 linear_algebra 1.0
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PortGroup mpi 1.0
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github.setup abinit abinit 10.8.1
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github.tarball_from archive
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revision 1
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categories science
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license GPL-3
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maintainers {gmail.com:cram5431 @mtorrent} \
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{mps @Schamschula} \
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openmaintainer
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description Full-featured atomic-scale first-principles simulation software
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long_description ABINIT is a package whose main program allows one to find the total energy, \
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charge density and electronic structure of systems made of electrons and nuclei \
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(molecules and periodic solids) within Density Functional Theory (DFT), \
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using pseudopotentials and a planewave or wavelet basis. \
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ABINIT also includes options to optimize the geometry according to the DFT forces \
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and stresses, or to perform molecular dynamics simulations using these forces, \
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or to generate dynamical matrices, Born effective charges, and dielectric tensors, \
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based on Density-Functional Perturbation Theory, and many more properties. \
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Excited states can be computed within the Many-Body Perturbation Theory \
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(the GW approximation and the Bethe-Salpeter equation), and \
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Time-Dependent Density Functional Theory (for molecules). \
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In addition to the main ABINIT code, different utility programs are provided. \
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ABINIT is a project that favours development and collaboration.
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homepage https://www.abinit.org
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checksums rmd160 b1bb46e7b09dfdfe7f17e7a43de2450ec2dad957 \
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sha256 33efdb848798ee521557e216db67449b971ba7aa215f91ed6500a3cc8115bc93 \
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size 175258349
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depends_lib-append port:libxc6 \
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port:hdf5\
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port:szip
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compilers.choose cc cxx fc
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compilers.allow_arguments_mismatch \
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yes
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# g95 is no longer supported by abinit
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mpi.setup default require_fortran -g95
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# note Xcode m4 is too old. Use MacPorts GNU m4
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depends_build port:m4
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patchfiles patch-config-scripts-makemake.diff
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# fix path to makemake
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patchfiles-append patch-autogen.sh.diff
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post-patch {
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reinplace "s|%%WORKSRCPATH%%|${worksrcpath}|g" ${worksrcpath}/autogen.sh
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}
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# configure scripts are looking for env python, rather then env python3
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patchfiles-append patch-python3.diff
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configure.args-append --enable-gw-dpc
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configure.fcflags-append \
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-ffree-line-length-none
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configure.optflags -O3
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compilers.enforce_fortran \
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libxc6 hdf5
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configure.args-append --with-libxc="${prefix}/libexec/libxc6" \
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--with-hdf5="${prefix}"
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mpi.enforce_variant hdf5
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depends_lib-append port:netcdf-fortran
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compilers.enforce_fortran \
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netcdf-fortran
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configure.args-append --with-netcdf="${prefix}" \
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--with-netcdf-fortran="${prefix}"
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# check compatibility with MPI? not needed
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use_parallel_build yes
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# We do not need to use ABINIT's own approach to parallel builds, which only is relevant if
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# the "fallbacks" are used, namely if we asked for libxc, wannier90, etc. support
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# but did not provide the libraries. That situation should never happen for this port.
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#build.target multi multi_nprocs=4
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pre-configure {
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# generate build environment
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#exec ${worksrcpath}/autogen.sh
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# enable LibPAW, PFFT?
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if { [variant_isset atlas] } {
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set linalg-flavor atlas
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} elseif { [variant_isset openblas] } {
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set linalg-flavor openblas
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} else {
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set linalg-flavor netlib
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}
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if { [variant_isset scalapack] } {
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set linalglib "${linalglib} -lscalapack"
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}
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configure.args-append --with-linalg-flavor="${linalg-flavor}" \
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LINALG_LIBS="${linalglib}"
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}
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# The GitHub tarball no longer provide the autotools files
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# We need to generate them first by running autogen.sh
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configure.cmd ${worksrcpath}/autogen.sh && ./configure
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# install binaries and pkgconfig but not the very large number of test files
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destroot.target install-exec install-data-local
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#universal variant not allowed for libxc
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universal_variant no
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# tests fail under macOS for Python > 3.7 (via personal email from developer)
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# test.run yes
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# test.cmd tests/runtests.py -j ${build.jobs}
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#
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# # args -t0 for no timeout since it cannot be found anyway; or: set depends_test-append port:timeout
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# test.target libxc built-in fast tutorespfn tutorial unitary
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# #test.target built-in fast tutorespfn tutorial unitary v1 v2 v3 v4 v5 v6 v67mbpt v7
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# depends_test-append port:py${python.version}-pandas
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#
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# pre-test {
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# if {[mpi_variant_isset]} {
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# test.target-append paral mpiio tutoparal
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# reinplace "s|mpirun -np|${mpi.exec} -np|" ${worksrcpath}/tests/pymods/jobrunner.py
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# test.args-append -n 1
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# } else {
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# test.target-append seq
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# test.args-append -j ${build.jobs}
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# }
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# }
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pre-configure {
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configure.args-append FCCPP="${configure.cc} -E -ansi"
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if {[mpi_variant_isset]} {
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configure.args-append \
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--with-mpi \
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--enable-mpi-io="yes" \
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--enable-mpi-inplace
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# causes compilation error in m_profiling_abi.F90 related to MPI_COMM_WORLD
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# This looks like a possible mistake in not including the mpi module
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# configure.args-append --with-mpi-level=3
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} else {
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configure.args-append \
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--without-mpi
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}
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}
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variant fftw3 description {Build with support for fftw-3 FFT library} {
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depends_lib-append port:fftw-3 \
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port:fftw-3-single
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compilers.enforce_some_fortran \
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fftw-3 fftw-3-single
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configure.args-append --with-fft-flavor="fftw3"
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configure.args-append FFTW3_LIBS="-L${prefix} -lfftw3 -lfftw3f"
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}
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# the fftw-3 port always provides the threaded library
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variant fftw3 description {Build with support for (threaded) fftw-3 FFT library} {
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depends_lib-append port:fftw-3 \
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port:fftw-3-single
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compilers.enforce_some_fortran \
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fftw-3 fftw-3-single
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configure.args-append --with-fft-flavor="fftw3-threads"
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configure.args-append FFTW3_LIBS="-L${prefix} -lfftw3 -lfftw3f -lfftw3_threads"
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}
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variant libxml2 description {Build with support for libxml2} {
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depends_lib-append port:libxml2
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configure.args-append --with-libxml2
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}
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# add support for gsl, yaml?
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variant scalapack description {Build with ScaLAPACK for parallel linear algebra} {
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depends_lib-append port:scalapack
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configure.args-append LINALG_LDFLAGS="-ld_classic"
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if {![mpi_variant_isset]} {
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ui_error "+scalapack requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel."
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return -code error "+scalapack requires an MPI variant."
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}
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mpi.enforce_variant scalapack
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}
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variant threads description {Build with support for OpenMP threads} {
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configure.args-append --enable-openmp
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configure.fcflags-append \
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-fopenmp
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}
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variant tutorials description {Install tutorials} {
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post-destroot {
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xinstall -d ${destroot}${prefix}/share/${name}/tutorial/
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exec cp -Rf ${worksrcpath}/tests/ ${destroot}${prefix}/share/${name}/tutorial/
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}
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}
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variant wannier90 description {Build with support for Wannier90} {
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depends_lib-append port:wannier90
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configure.args-append --with-wannier90 WANNIER90_LIBS="-lwannier"
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test.target-append wannier90 tutoplugs vdwxc
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}
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# FIXME: the code's build system will download BigDFT itself, which is contrary to the
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# way MacPorts should work. Make a bigdft port to support this.
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# There is an error compiling anyway, which could be fixed with a patch,
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# but it is unpatchable since the download occurs after the patch phase.
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#variant bigdft description {Build with support for the wavelet BigDFT library} {
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# avoid this error (and equivalent with OpenCL)
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# :info:build ar cru libCUDA.a
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# :info:build ar: no archive members specified
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# patchfiles-append patch-fallbacks-sources-bigdft-1.7.0.93-src-Makefile.in.diff
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#}
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# FIXME: same problem as for BigDFT, it gets downloaded. Make a separate port.
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#variant atompaw description {Build including AtomPAW atomic dataset generator} {
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# depends_lib-append port:atompaw
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# configure.args-append --enable-atompaw --with-atompaw-bins=${prefix} --with-atompaw-incs=-I${prefix} --with-atompaw-libs=-L${prefix}
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# test.target-append atompaw
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#}
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livecheck.url ${github.homepage}/releases
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livecheck.regex tree/(\[0-9.\]+)
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