diff options
| author | Yuri Victorovich <yuri@FreeBSD.org> | 2018-08-24 17:54:03 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2018-08-24 17:54:03 +0000 |
| commit | 0bd19bb0f2413338d5992702224b0eb80e6b9282 (patch) | |
| tree | ec49858082e53207f2f71396015be37a01be07da /science/octopus | |
| parent | 670c73d36ec37ef61fec64de9f68d3464f9d5b67 (diff) | |
| download | ports-0bd19bb0f2413338d5992702224b0eb80e6b9282.tar.gz ports-0bd19bb0f2413338d5992702224b0eb80e6b9282.zip | |
New port: science/octopus: Scientific program aimed at the ab initio virtual experimentation
Notes
Notes:
svn path=/head/; revision=477973
Diffstat (limited to 'science/octopus')
| -rw-r--r-- | science/octopus/Makefile | 37 | ||||
| -rw-r--r-- | science/octopus/distinfo | 3 | ||||
| -rw-r--r-- | science/octopus/pkg-descr | 12 | ||||
| -rw-r--r-- | science/octopus/pkg-plist | 1931 |
4 files changed, 1983 insertions, 0 deletions
diff --git a/science/octopus/Makefile b/science/octopus/Makefile new file mode 100644 index 000000000000..eff5db387e6d --- /dev/null +++ b/science/octopus/Makefile @@ -0,0 +1,37 @@ +# $FreeBSD$ + +PORTNAME= octopus +DISTVERSION= 8.2 +CATEGORIES= science +MASTER_SITES= http://www.tddft.org/programs/${PORTNAME}/download/${DISTVERSION}/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Scientific program aimed at the ab initio virtual experimentation + +LICENSE= GPLv2 + +BUILD_DEPENDS= bash:shells/bash +LIB_DEPENDS= libarpack.so:math/arpack \ + libblas.so:math/blas \ + libfftw3.so:math/fftw3 \ + libfontconfig.so:x11-fonts/fontconfig \ + libfreetype.so:print/freetype2 \ + libgd.so:graphics/gd \ + libgsl.so:math/gsl \ + liblapack.so:math/lapack \ + libpng16.so:graphics/png \ + libtiff.so:graphics/tiff \ + libwebp.so:graphics/webp \ + libxc.so:science/libxc + +USES= compiler:c++11-lang fortran gmake jpeg localbase:ldflags +GNU_CONFIGURE= yes +CONFIGURE_SHELL= ${PREFIX}/bin/bash +USE_CXXSTD= c++11 + +FCFLAGS+= -I${LOCALBASE}/include -ffree-line-length-none + +post-stage: # https://gitlab.com/octopus-code/octopus/issues/108 + @${RM} ${STAGEDIR}${PREFIX}/include/yaml.h + +.include <bsd.port.mk> diff --git a/science/octopus/distinfo b/science/octopus/distinfo new file mode 100644 index 000000000000..298e43b09a14 --- /dev/null +++ b/science/octopus/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1534990206 +SHA256 (octopus-8.2.tar.gz) = 173539b05a9bb0ede83b9f5d42bc499e8a802b0c59af5b2a21eaf94f4fc0e47c +SIZE (octopus-8.2.tar.gz) = 49317986 diff --git a/science/octopus/pkg-descr b/science/octopus/pkg-descr new file mode 100644 index 000000000000..f60721a6d0b0 --- /dev/null +++ b/science/octopus/pkg-descr @@ -0,0 +1,12 @@ +Octopus is a scientific program aimed at the ab initio virtual experimentation +on a hopefully ever-increasing range of system types. Electrons are described +quantum-mechanically within density-functional theory (DFT), in its +time-dependent form (TDDFT) when doing simulations in time. Nuclei are described +classically as point particles. Electron-nucleus interaction is described within +the pseudopotential approximation. + +For optimal execution performance Octopus is parallelized using MPI and OpenMP +and can scale to tens of thousands of processors. It also has support for +graphical processing units (GPUs) through OpenCL and CUDA. + +WWW: http://octopus-code.org/wiki/Main_Page diff --git a/science/octopus/pkg-plist b/science/octopus/pkg-plist new file mode 100644 index 000000000000..0af25b78ebaa --- /dev/null +++ b/science/octopus/pkg-plist @@ -0,0 +1,1931 @@ +bin/oct-analyze_projections +bin/oct-atomic_occupations +bin/oct-casida_spectrum +bin/oct-center-geom +bin/oct-check_deallocs +bin/oct-conductivity +bin/oct-convert +bin/oct-dielectric-function +bin/oct-display_partitions +bin/oct-floquet +bin/oct-harmonic-spectrum +bin/oct-help +bin/oct-infrared_spectrum +bin/oct-local_multipoles +bin/oct-oscillator-strength +bin/oct-photoelectron_spectrum +bin/oct-propagation_spectrum +bin/oct-run_periodic_table +bin/oct-run_regression_test.pl +bin/oct-run_testsuite.sh +bin/oct-test +bin/oct-vdW_c6 +bin/oct-vibrational_spectrum +bin/oct-xyz-anim +bin/octopus +bin/octopus_mpi +include/liboct_parser.h +include/spglib/arithmetic.h +include/spglib/cell.h +include/spglib/debug.h +include/spglib/delaunay.h +include/spglib/hall_symbol.h +include/spglib/kgrid.h +include/spglib/kpoint.h +include/spglib/mathfunc.h +include/spglib/niggli.h +include/spglib/pointgroup.h +include/spglib/primitive.h +include/spglib/refinement.h +include/spglib/site_symmetry.h +include/spglib/sitesym_database.h +include/spglib/spacegroup.h +include/spglib/spg_database.h +include/spglib/spglib.h +include/spglib/spin.h +include/spglib/symmetry.h +include/spglib/version.h +include/string_f.h +man/man1/oct-atomic_occupations.1.gz +man/man1/oct-casida_spectrum.1.gz +man/man1/oct-center-geom.1.gz +man/man1/oct-display_partitions.1.gz +man/man1/oct-harmonic-spectrum.1.gz +man/man1/oct-propagation_spectrum.1.gz +man/man1/oct-run_periodic_table.1.gz +man/man1/oct-run_regression_test.pl.1.gz +man/man1/oct-run_testsuite.sh.1.gz +man/man1/oct-vibrational_spectrum.1.gz +man/man1/oct-xyz-anim.1.gz +man/man1/octopus.1.gz 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